A novel manifold method of reconstructing dynamically evolving spatial fields is presented for assimilating data from sensor networks in integrated land surface – subsurface, oceanic/lake models. The method was developed based on the assumption that data can be mapped onto an underlying differential manifold. In this study, the proposed method was used to reconstruct meteorological forcing over Lake Michigan, the bathymetry of an inland lake (Gull Lake), and precipitation over the Grand River watershed in Michigan. In the first case study, hourly meteorological forcing data were reconstructed and used to run a three-dimensional hydrodynamic model of Lake Michigan and to quantify the improvement that results from the use of the new method. In the second example, the bathymetry of Gull Lake was reconstructed from measured scatter point data using the manifold technique. A hydrodynamic model of Gull Lake was developed and refined using the improved bathymetry. In the last case study, improved daily participation data for a six-year period over the Grand River watershed were used as input to an integrated, distributed hydrologic model. All three examples illustrate the superior performance of the manifold method over standard methods in terms of accuracy and computational efficiency. Our results also indicate that using the cross-validation technique to evaluate the performance of data reconstruction methods can lead to misleading conclusions about their relative performance.

VL - 544 UR - http://hydrology1.weebly.com/uploads/6/6/2/1/66216077/jh_safaie.pdf ER - TY - JOUR T1 - Twist-averaged boundary conditions for nuclear pasta Hartree-Fock calculations Y1 - 2015 A1 - B. Schuetrumpf A1 - W. Nazarewicz VL - 92 JO - Physical Review C ER - TY - JOUR T1 - Determining the rp-Process Flow through 56Ni: Resonances in 57Cu(p,g)58Zn Indentified with GRETINA JF - PHYSICAL REVIEW LETTERS Y1 - 2014 A1 - C. Langer A1 - F. Montes A1 - A. Aprahamian A1 - D.W. Bardayan A1 - D. Bazin A1 - B. A. Brown A1 - J. Browne A1 - H. Crawford A1 - R. Cyburt A1 - C. Domingo-Pardo A1 - A. Gade A1 - S. George A1 - P. Hosmer A1 - L. Keek A1 - A. Kontos A1 - I.Y. Lee A1 - A. Lemasson A1 - E. Lunderberg A1 - Y. Maeda A1 - M. Matos A1 - Z. Meisel A1 - S. Noji A1 - F.M. Nunes A1 - A. Nystrom A1 - G. Perdikakis A1 - J. Pereira A1 - S.J. Quinn A1 - F. Recchia A1 - H. Schatz A1 - M. Scott A1 - K. Siegl A1 - A. Simon A1 - M. Smith A1 - A. Spyrou A1 - J. Stevens A1 - S.R. Stroberg A1 - D. Weisshaar A1 - J. Wheeler A1 - K. Wimmer A1 - R.G.T. Zegers VL - 113 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.032502 ER - TY - JOUR T1 - Gill bacteria enable a novel digestive strategy in a wood-feeding mollusk JF - PNAS Y1 - 2014 A1 - Roberta M O'Connor A1 - Jennifer M Fung A1 - Koty H Sharp A1 - Jack S Benner A1 - Colleen McClung A1 - Shelley Cushing A1 - Elizabeth R Lamkin A1 - Alexey I Fomenkov A1 - Bernard Henrissat A1 - Yuri Y Londer A1 - Matthew B Scholz A1 - Janos Posfai A1 - Stephanie Malfatti A1 - Susannah G Tringe A1 - Tanja Woyke A1 - Rex R Malmstrom A1 - Devin Coleman-Derr A1 - Marvin A Altamia A1 - Sandra Dedrick A1 - Stefan T Kaluziak A1 - Margo G Haywood A1 - Daniel L Distel VL - 111 UR - http://www.pnas.org/content/111/47/E5096.full IS - 47 ER - TY - JOUR T1 - High-precision B(E2) Measurements of Semi-Magic 58,60,62,64Ni by Coulomb Excitation JF - PHYSICAL REVIEW C Y1 - 2014 A1 - J.M. Allmond A1 - B. A. Brown A1 - A.E. Stuchbery A1 - A. Galindo-Uribarri A1 - E. Padilla-Rodal A1 - D.C. Radford A1 - J.C. Batchelder A1 - M.E. Howard A1 - J.F. Liang A1 - B. Manning A1 - R.L. Varner A1 - C.H. Yu VL - 90 UR - http://journals.aps.org/prc/abstract/10.1103/PhysRevC.90.034309 ER - TY - JOUR T1 - High-resolution two-proton stripping to 2p-1h 7/2− states via the 59Co(3He,nγ)61Cu reaction JF - THE EUROPEAN PHYSICAL JOURNAL A Y1 - 2014 A1 - P. Papka A1 - J.F. Sharpey-Schafer A1 - B. A. Brown A1 - T.S. Dinoko A1 - E.A.M.A Khaleel A1 - E.A. Lawrie A1 - J.J. Lawrie A1 - K.C.W. Li A1 - S.N.T. Majola A1 - W.A. Richter A1 - O. Shirinda A1 - M.A. Stankiewicz A1 - P. Vymers A1 - M. Wiedeking VL - 50 UR - https://people.nscl.msu.edu/~brown/brown-all-papers/541-2014-epja50.158.pdf ER - TY - JOUR T1 - Neutrinoless double-β decay of 82Se in the shell model: Beyond the closure approximation JF - PHYSICAL REVIEW C Y1 - 2014 A1 - R.A. Sen'kov A1 - M. Horoi A1 - B. A. Brown VL - 89 UR - https://people.nscl.msu.edu/~brown/brown-all-papers/529-2014-PhysRevC.89.054304-se82.pdf ER - TY - JOUR T1 - Shell and Shape Evolution at N=28: The 40Mg Ground State JF - PHYSICAL REVIEW C Y1 - 2014 A1 - H.L. Crawford A1 - P. Fallon A1 - A.O. Macchiavelli A1 - R.M. Clark A1 - B. A. Brown A1 - J.A. Tostevin A1 - D. Bazin A1 - N. Aoi A1 - P. Doornenbal A1 - M. Matsushita A1 - H. Scheit A1 - D. Steppenbeck A1 - S. Takeuchi A1 - H. Baba A1 - C.M. Campbell A1 - M. Cromaz A1 - E. Ideguchi A1 - N. Kobayashi A1 - Y. Kondo A1 - G. Lee A1 - I.Y. Lee A1 - J. Lee A1 - K. Li A1 - S. Michimasa A1 - T. Motobayashi A1 - T. Nakamura A1 - S. Ota A1 - S. Paschalis A1 - M. Petri A1 - T. Sako A1 - H. Sakurai A1 - S. Shimoura A1 - M. Takechi A1 - Y. Togano A1 - H. Wang A1 - K. Yoneda VL - 80 UR - http://journals.aps.org/prc/abstract/10.1103/PhysRevC.89.041303 ER - TY - JOUR T1 - CLASH: The Enhanced Lensing Efficiency of the Highly Elongated Merging Cluster MACS J0416.1-2403 JF - The Astrophysical Journal Letters Y1 - 2013 A1 - Zitrin, A. A1 - Meneghetti, M A1 - Umetsu, K A1 - Broadhurst, T. A1 - Bartelmann, M A1 - Bouwens, R. A1 - Bradley, L A1 - Carrasco, M. A1 - Coe, D. A1 - Ford, H A1 - Kelson, D. A1 - Koekemoer, A. M A1 - Medezinski, E A1 - Moustakas, J. A1 - Moustakas, L. A. A1 - Nonino, M. A1 - Postman, M. A1 - Rosati, P. A1 - Seidel, G A1 - Seitz, S. A1 - Sendra, I A1 - Shu, X A1 - Vega, J A1 - Zheng, W KW - dark matter KW - galaxies: clusters: general KW - galaxies: clusters: individual: MACS J0416.1–2403 KW - Galaxies: High-Redshift KW - gravitational lensing: strong VL - 762 ER - TY - JOUR T1 - CLASH: The Enhanced Lensing Efficiency of the Highly Elongated Merging Cluster MACS J0416.1-2403 JF - The Astrophysical Journal Letters Y1 - 2013 A1 - Zitrin, A. A1 - Meneghetti, M A1 - Umetsu, K A1 - Broadhurst, T. A1 - Bartelmann, M A1 - Bouwens, R. A1 - Bradley, L A1 - Carrasco, M. A1 - Coe, D. A1 - Ford, H A1 - Kelson, D. A1 - Koekemoer, A. M A1 - Medezinski, E A1 - Moustakas, J. A1 - Moustakas, L. A. A1 - Nonino, M. A1 - Postman, M. A1 - Rosati, P. A1 - Seidel, G A1 - Seitz, S. A1 - Sendra, I A1 - Shu, X A1 - Vega, J A1 - Zheng, W KW - dark matter KW - galaxies: clusters: general KW - galaxies: clusters: individual: MACS J0416.1–2403 KW - Galaxies: High-Redshift KW - gravitational lensing: strong VL - 762 IS - 2 ER - TY - JOUR T1 - CLASH: Three Strongly Lensed Images of a Candidate z 11 Galaxy JF - The Astrophysical Journal Y1 - 2013 A1 - Coe, Dan A1 - Zitrin, Adi A1 - Carrasco, Mauricio A1 - Shu, Xinwen A1 - Zheng, Wei A1 - Postman, Marc A1 - Bradley, Larry A1 - Koekemoer, Anton A1 - Bouwens, Rychard A1 - Broadhurst, Tom A1 - Monna, Anna A1 - Host, Ole A1 - Moustakas, Leonidas A A1 - Ford, Holland A1 - Moustakas, John A1 - van der Wel, Arjen A1 - Donahue, Megan A1 - Rodney, Steven A A1 - Ben{\'ıtez, Narciso A1 - Jouvel, Stephanie A1 - Seitz, Stella A1 - Kelson, Daniel D. A1 - Rosati, Piero KW - clusters KW - distances and redshifts KW - early universe KW - galaxies KW - individual VL - 762 ER - TY - JOUR T1 - CLASH: Three Strongly Lensed Images of a Candidate z~11 Galaxy JF - The Astrophysical Journal Y1 - 2013 A1 - Coe, Dan A1 - Zitrin, Adi A1 - Carrasco, Mauricio A1 - Shu, Xinwen A1 - Zheng, Wei A1 - Postman, Marc A1 - Bradley, Larry A1 - Koekemoer, Anton A1 - Bouwens, Rychard A1 - Broadhurst, Tom A1 - Monna, Anna A1 - Host, Ole A1 - Moustakas, Leonidas A A1 - Ford, Holland A1 - Moustakas, John A1 - van der Wel, Arjen A1 - Donahue, Megan A1 - Rodney, Steven A A1 - Benítez, Narciso A1 - Jouvel, Stephanie A1 - Seitz, Stella A1 - Kelson, Daniel D. A1 - Rosati, Piero KW - clusters KW - distances and redshifts KW - early universe KW - galaxies KW - individual VL - 762 IS - 1 ER - TY - JOUR T1 - Intra-aggregate pore structures are related to total C distribution within soil macro-aggregates JF - Soil Biology and Biochemistry Y1 - 2013 A1 - K. Ananyeva A1 - W. Wang A1 - A.J.M. Smucker A1 - M.L. Rivers A1 - A.N. Kravchenko VL - 57 ER - TY - JOUR T1 - Large-Eddy Simulations of Turbulent Flows in Internal Combustion Engines, International Journal of Heat and Mass Transfer Y1 - 2013 A1 - Banaeizadeh, A. A1 - Afshari, A. A1 - H. Schock A1 - Jaberi, F. VL - Vol. 60 IS - No. 10 ER - TY - JOUR T1 - The nature of the H₂-emitting gas in the Crab nebula JF - \mnras Y1 - 2013 A1 - Richardson, C. T. A1 - Baldwin, J. A. A1 - Ferland, G. J. A1 - Loh, E. D. A1 - Kuehn, C. A. A1 - Fabian, A. C. A1 - Salomé, P. KW - ISM: molecules KW - ISM: supernova remnants KW - supernovae: individual: Crab nebula VL - 430 ER - TY - ABST T1 - Numerical Simulations of Turbulent Sprays with a Multicomponent Evaporation Model Y1 - 2013 A1 - S. Srivastava A1 - H. Schock A1 - Jaberi, F. AB -A multicomponent droplet evaporation model which discretizes the one-dimensional mass and temperature profiles inside a droplet with a finite volume method has been developed and implemented into a large-eddy simulation ({LES)} model for spray simulations. The {LES} and multicomponent models were used along with the {KH-RT} secondary droplet breakup model to simulate realistic fuel sprays in a closed vessel. The effect of various spray and ambient gas parameters on the liquid penetration length of different single component and multicomponent fuels was investigated. The numerical results indicate that the spray penetration length decreases non-linearly with increasing gas temperature or pressure and is less sensitive to changes in ambient gas conditions at higher temperatures or pressures. The spray models and {LES} were found to predict the experimental results for n-hexadecane and two multicomponent surrogate diesel fuels reasonably well.

PB - {SAE} International CY - Warrendale, {PA} UR - http://papers.sae.org/2013-01-1603/ ER - TY - JOUR T1 - Relationships between intra-aggregate pore structures and distributions of Escherichia coli within soil macro-aggregates JF - Applied Soil Ecology Y1 - 2013 A1 - Kravchenko A. A1 - H.-C. Chun A1 - M. Mazer A1 - W. Wang A1 - J.B. Rose A1 - A. Smucker A1 - M. Rivers VL - 63 ER - TY - JOUR T1 - Alternative splicing of a multi-drug transporter from Pseudoperonospora cubensis generates an RXLR effector protein that elicits a rapid cell death. JF - PLoS ONE, in press Y1 - 2012 A1 - Savory, E. A1 - Zou, C. A1 - Adhikari, B. A1 - Hamilton, J. P. A1 - C. R. Buell A1 - Shiu, S.-H. A1 - B. Day ER - TY - JOUR T1 - A Census of Star-Forming Galaxies in the z~9-10 Universe based on HST+Spitzer Observations Over 19 CLASH clusters: Three Candidate z~9-10 Galaxies and Improved Constraints on the Star Formation Rate Density at z~9.2 JF - Astrophysical Journal Y1 - 2012 A1 - Bouwens, R, A1 - Bradley, L A1 - Zitrin, A. A1 - Coe, D. A1 - Franx, M. A1 - Zheng, W A1 - Smit, R A1 - Host, O. A1 - Postman, M. A1 - Moustakas, L A1 - Labbe, I A1 - Carrasco, M. A1 - Molino, A. A1 - Donahue, M A1 - Kelson, D. D A1 - Meneghetti, M A1 - Jha, S. A1 - Benitez, N A1 - Lemze, D A1 - Umetsu, K A1 - Broadhurst, T. A1 - Moustakas, J. A1 - Rosati, P. A1 - Bartelmann, M A1 - Ford, H A1 - Graves, G. A1 - Grillo, C. A1 - Infante, L A1 - Jiminez-Teja, Y A1 - Jouvel, S A1 - Lahav, O. A1 - Maoz, D A1 - Medezinski, E A1 - Melchior, P A1 - Merten, J A1 - Nonino, M. A1 - Ogaz, S. A1 - Seitz, S. KW - Astrophysics - Cosmology and Extragalactic Astrophysics ER - TY - JOUR T1 - CLASH: Discovery of a Bright z ~= 6.2 Dwarf Galaxy Quadruply Lensed by MACS J0329.6-0211 JF - The Astrophysical Journal Letters Y1 - 2012 A1 - Zitrin, A. A1 - Moustakas, J. A1 - Bradley, L A1 - Coe, D. A1 - Moustakas, L. A. A1 - Postman, M. A1 - Shu, X A1 - Zheng, W A1 - Benítez, N. A1 - Bouwens, R. A1 - Broadhurst, T. A1 - Ford, H A1 - Host, O. A1 - Jouvel, S A1 - Koekemoer, A. A1 - Meneghetti, M A1 - Rosati, P. A1 - Donahue, M A1 - Grillo, C. A1 - Kelson, D. A1 - Lemze, D A1 - Medezinski, E A1 - Molino, A. A1 - Nonino, M. A1 - Ogaz, S. KW - dark matter KW - galaxies: clusters: general KW - galaxies: clusters: individual: MACS J0329.6-0211 KW - Galaxies: High-Redshift KW - gravitational lensing: strong VL - 747 IS - 1 ER - TY - JOUR T1 - CLASH: Mass Distribution in and around MACS J1206.2-0847 from a Full Cluster Lensing Analysis JF - The Astrophysical Journal Y1 - 2012 A1 - Umetsu, Keiichi A1 - Medezinski, Elinor A1 - Nonino, Mario A1 - Merten, Julian A1 - Zitrin, Adi A1 - Molino, Alberto A1 - Grillo, Claudio A1 - Carrasco, Mauricio A1 - Donahue, Megan A1 - Mahdavi, Andisheh A1 - Coe, Dan A1 - Postman, Marc A1 - Koekemoer, Anton A1 - Czakon, Nicole A1 - Sayers, Jack A1 - Mroczkowski, Tony A1 - Golwala, Sunil A1 - Koch, Patrick M A1 - Lin, Kai-Yang A1 - Molnar, Sandor M A1 - Rosati, Piero A1 - Balestra, Italo A1 - Mercurio, Amata A1 - Scodeggio, Marco A1 - Biviano, Andrea A1 - Anguita, Timo A1 - Infante, Leopoldo A1 - Seidel, Gregor A1 - Sendra, Irene A1 - Jouvel, Stephanie A1 - Host, Ole A1 - Lemze, Doron A1 - Broadhurst, Tom A1 - Meneghetti, Massimo A1 - Moustakas, Leonidas A1 - Bartelmann, Matthias A1 - Benítez, Narciso A1 - Bouwens, Rychard A1 - Bradley, Larry A1 - Ford, Holland A1 - Jiménez-Teja, Yolanda A1 - Kelson, Daniel A1 - Lahav, Ofer A1 - Melchior, Peter A1 - Moustakas, John A1 - Ogaz, Sara A1 - Seitz, Stella A1 - Zheng, Wei KW - cosmology: observations KW - dark matter KW - galaxies: clusters: individual: MACS J1206.2-0847 KW - gravitational lensing: strong KW - gravitational lensing: weak VL - 755 IS - 1 ER - TY - JOUR T1 - CLASH: New Multiple Images Constraining the Inner Mass Profile of MACS J1206.2-0847 JF - The Astrophysical Journal Y1 - 2012 A1 - Zitrin, A. A1 - Rosati, P. A1 - Nonino, M. A1 - Grillo, C. A1 - Postman, M. A1 - Coe, D. A1 - Seitz, S. A1 - Eichner, T A1 - Broadhurst, T. A1 - Jouvel, S A1 - Balestra, I. A1 - Mercurio, A A1 - Scodeggio, M A1 - Benítez, N. A1 - Bradley, L A1 - Ford, H A1 - Host, O. A1 - Jimenez-Teja, Y A1 - Koekemoer, A. A1 - Zheng, W A1 - Bartelmann, M A1 - Bouwens, R. A1 - Czoske, O A1 - Donahue, M A1 - Graur, O A1 - Graves, G. A1 - Infante, L A1 - Jha, S. A1 - Kelson, D. A1 - Lahav, O. A1 - Lazkoz, R A1 - Lemze, D A1 - Lombardi, M. A1 - Maoz, D A1 - McCully, C. A1 - Medezinski, E A1 - Melchior, P A1 - Meneghetti, M A1 - Merten, J A1 - Molino, A. A1 - Moustakas, L. A. A1 - Ogaz, S. A1 - Patel, B. A1 - Regoes, E. A1 - Riess, A. A1 - Rodney, S A1 - Umetsu, K A1 - Van der Wel, A. KW - dark matter KW - galaxies: clusters: general KW - galaxies: clusters: individual: MACS J1206.2–0847 KW - Galaxies: High-Redshift KW - gravitational lensing: strong VL - 749 IS - 2 ER - TY - JOUR T1 - CLASH: Precise New Constraints on the Mass Profile Galaxy Cluster A2261 JF - The Astrophysical Journal Y1 - 2012 A1 - Coe, Dan A1 - Umetsu, Keiichi A1 - Zitrin, Adi A1 - Donahue, Megan A1 - Medezinski, Elinor A1 - Postman, Marc A1 - Carrasco, Mauricio A1 - Anguita, Timo A1 - Geller, Margaret J A1 - Rines, Kenneth J. A1 - Diaferio, Antonaldo A1 - Kurtz, Michael J A1 - Bradley, Larry A1 - Koekemoer, Anton A1 - Zheng, Wei A1 - Nonino, Mario A1 - Molino, Alberto A1 - Mahdavi, Andisheh A1 - Lemze, Doron A1 - Infante, Leopoldo A1 - Ogaz, Sara A1 - Melchior, Peter A1 - Host, Ole A1 - Ford, Holland A1 - Grillo, Claudio A1 - Rosati, Piero A1 - Jiménez-Teja, Yolanda A1 - Moustakas, John A1 - Ascaso, Begoña A1 - Lahav, Ofer; A1 - Bartelmann, Matthias A1 - Benítez, Narciso A1 - Bouwens, Rychard A1 - Graur, Or A1 - Graves, Genevieve A1 - Jha, Saurab A1 - Jouvel, Stephanie A1 - Kelson, Daniel A1 - Moustakas, Leonidas A1 - Maoz, Dan A1 - Meneghetti, Massimo A1 - Merten, Julian A1 - Riess, Adam A1 - Rodney, Steve A1 - Seitz, Stella VL - 757 IS - 1 ER - TY - JOUR T1 - Designing Electrical Contacts to ${\mathrm{MoS}}_{2}$ Monolayers: A Computational Study JF - Phys. Rev. Lett. Y1 - 2012 A1 - Popov, Igor A1 - Seifert, Gotthard A1 - David Tománek PB - American Physical Society VL - 108 ER - TY - JOUR T1 - Evolution and stability of altruist strategies in microbial games JF - Physical Review E Y1 - 2012 A1 - Adami, Christoph A1 - Schossau, Jory A1 - Hintze, Arend AB -When microbes compete for limited resources, they often engage in chemical warfare using bacterial toxins. This competition can be understood in terms of evolutionary game theory ({EGT).} We study the predictions of {EGT} for the bacterial “suicide bomber” game in terms of the phase portraits of population dynamics, for parameter combinations that cover all interesting games for two-players, and seven of the 38 possible phase portraits of the three-player game. We compare these predictions to simulations of these competitions in finite well-mixed populations, but also allowing for probabilistic rather than pure strategies, as well as Darwinian adaptation over tens of thousands of generations. We find that Darwinian evolution of probabilistic strategies stabilizes games of the rock-paper-scissors type that emerge for parameters describing realistic bacterial populations, and point to ways in which the population fixed point can be selected by changing those parameters.

VL - 85 UR - http://link.aps.org/doi/10.1103/PhysRevE.85.011914 ER - TY - JOUR T1 - Expression profiling of Cucumis sativus in response to infection by Pseudoperonospora cubensis JF - PLoS ONE, in press Y1 - 2012 A1 - C. R. Buell A1 - Adhikari, B. A1 - Savory, E. A1 - Vaillancourt, B. A1 - Childs, K. L. A1 - Hamilton, J. P. A1 - B. Day ER - TY - JOUR T1 - Helicity in Ropes of Chiral Nanotubes: Calculations and Observation JF - Phys. Rev. Lett. Y1 - 2012 A1 - Teich, David A1 - Seifert, Gotthard A1 - Iijima, Sumio A1 - David Tománek PB - American Physical Society VL - 108 ER - TY - JOUR T1 - Intra-aggregate pore characteristics: X-ray computed microtomography analysis JF - Soil Sci. Soc Am J. Y1 - 2012 A1 - W. Wang A1 - A.N. Kravchenko A1 - A.J.M. Smucker A1 - M.L. Rivers VL - 76 ER - TY - JOUR T1 - A magnified young galaxy from about 500 million years after the Big Bang JF - Nature Y1 - 2012 A1 - Zheng, Wei A1 - Postman, Marc A1 - Zitrin, Adi A1 - Moustakas, John A1 - Shu, Xinwen A1 - Jouvel, Stephanie A1 - Høst, Ole A1 - Molino, Alberto A1 - Bradley, Larry A1 - Coe, Dan A1 - Moustakas, Leonidas A A1 - Carrasco, Mauricio A1 - Ford, Holland A1 - Benítez, Narciso A1 - Lauer, Tod R A1 - Seitz, Stella; B A1 - Bouwens, Rychard A1 - Koekemoer, Anton A1 - Medezinski, Elinor A1 - Bartelmann, Matthias A1 - Broadhurst, Tom A1 - Donahue, Megan A1 - Grillo, Claudio A1 - Infante, Leopoldo A1 - Jha, Saurabh W A1 - Kelson, Daniel D. A1 - Lahav, Ofer A1 - Lemze, Doron A1 - Melchior, Peter A1 - Meneghetti, Massimo A1 - Merten, Julian A1 - Nonino, Mario A1 - Ogaz, Sara A1 - Rosati, Piero A1 - Umetsu, Keiichi A1 - van der Wel, Arjen VL - 489 IS - 7416 ER - TY - JOUR T1 - Mass Measurements of the Neutron-Deficient 41Ti, 45Cr, 49Fe, and 53Ni Nuclides: ￼First Test of the Isobaric Multiplet Mass Equation in fp-Shell Nuclei JF - PHYSICAL REVIEW LETTERS Y1 - 2012 A1 - Y.H. Zhang A1 - H.S. Xu A1 - Yu. A. Litvinov A1 - X.L. Tu A1 - X.L. Yan A1 - S. Typel A1 - K. Blaum A1 - M. Wang A1 - X.H. Zhou A1 - Y. Sun A1 - B. A. Brown A1 - Y.J. Yuan A1 - J.W. Xia A1 - J.C. Yang A1 - G. Audi A1 - X.C. Chen A1 - G.B. Jia A1 - Z.G. Hu A1 - X.W. Ma A1 - R.S. Mao A1 - B. Mei A1 - P. Shuai A1 - Z.Y. Sun A1 - S.T. Wang A1 - G.Q. Xiao A1 - X. Xu A1 - T. Yamaguchi A1 - Y. Yamaguchi A1 - Y.D. Zang A1 - H.W. Zhao A1 - T.C. Zhao A1 - W. Zhang A1 - W.L. Zhan VL - 109 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.102501 ER - TY - JOUR T1 - mRNA-Seq analysis of the Pseudoperonospora cubensis transcriptome during cucumber (Cucumis sativus L.) infection JF - PLoS ONE, in press Y1 - 2012 A1 - Savory, E. A1 - Adhikari, B. A1 - Hamilton, J. P. A1 - Vaillancourt, B. A1 - C. R. Buell A1 - B. Day ER - TY - JOUR T1 - Nanomechanical energy storage in twisted nanotube ropes JF - Phys. Rev. Lett. Y1 - 2012 A1 - Teich, David A1 - Fthenakis, Zacharias G. A1 - Seifert, Gotthard A1 - David Tománek PB - American Physical Society VL - 109 ER - TY - JOUR T1 - Synthesis and Transformation of Linear Adamantane Assemblies inside Carbon Nanotubes JF - ACS Nano Y1 - 2012 A1 - Zhang, Jinying A1 - Feng, Yanquan A1 - Ishiwata, Hitoshi A1 - Miyata, Yasumitsu A1 - Kitaura,Ryo A1 - Dahl, Jeremy E. P. A1 - Carlson, Robert M. K. A1 - Shinohara, Hisanori A1 - David Tománek VL - 6 ER - TY - JOUR T1 - Comparison of image segmentation methods in simulated 2D and 3D microtomographic images of soil aggregates JF - Geoderma Y1 - 2011 A1 - W. Wang A1 - A.N. Kravchenko A1 - A.J.M. Smucker A1 - M.L. Rivers VL - 162 ER - TY - JOUR T1 - Long-term differences in tillage and land use affect intra-aggregate pore heterogeneity JF - Soil Sci. Soc Am J Y1 - 2011 A1 - A.N. Kravchenko A1 - W. Wang A1 - A.J.M. Smucker A1 - M.L. Rivers VL - 75 ER - TY - JOUR T1 - The Nature of the Warm/Hot Intergalactic Medium. I. Numerical Methods, Convergence, and O VI Absorption JF - \apj Y1 - 2011 A1 - Smith, B. D. A1 - Hallman, E. J. A1 - Shull, J. M. A1 - O'Shea, B. W. KW - cosmology: observations KW - intergalactic medium KW - quasars: absorption lines VL - 731 ER - TY - JOUR T1 - On the Performance of Indirect Encoding Across the Continuum of Regularity JF - IEEE Transactions on Evolutionary Computation Y1 - 2011 A1 - Clune, J. A1 - Stanley, K.O. A1 - Pennock, R.T. A1 - Ofria, C. ER - TY - JOUR T1 - Second-order selection for evolvability in a large Escherichia coli population JF - Science Y1 - 2011 A1 - Woods, R. J. A1 - Barrick, J. E. A1 - T. F. Cooper A1 - U. Shrestha A1 - M. R. Kauth A1 - Lenski, R.E. VL - 331 ER - TY - JOUR T1 - Second-order selection for evolvability in a large Escherichia coli population JF - Science Y1 - 2011 A1 - Woods, R. J. A1 - Barrick, E A1 - T. F. Cooper A1 - U. Shrestha A1 - M. R. Kauth A1 - Lenski, R.E. VL - 331 ER - TY - JOUR T1 - Effect of membrane thickness on conformational sampling of phospholamban from computer simulations JF - Biophysical Journal Y1 - 2010 A1 - Sayadi, Maryam A1 - Seiichiro Tanizaki A1 - Michael Feig AB -The conformational sampling of monomeric, membrane-bound phospholamban is described from computer simulations. Phospholamban (PLB) plays a key role as a regulator of sarcoplasmic reticulum calcium ATPase. An implicit membrane model is used in conjunction with replica exchange molecular dynamics simulations to reach μs-ms timescales. The implicit membrane model was also used to study the effect of different membrane thicknesses by scaling the low-dielectric region. The conformational sampling with the membrane model mimicking dipalmitoylphosphatidylcholine bilayers is in good agreement overall with experimental measurements, but consists of a wide variety of different conformations including structures not described previously. The conformational ensemble shifts significantly in the presence of thinner or thicker membranes. This has implications for the structure and dynamics of PLB in physiological membranes and offers what we believe to be a new interpretation of previous experimental measurements of PLB in detergents and microsomal membrane.

VL - 98 IS - 5 ER - TY - JOUR T1 - Escherichia coli rpoB mutants have increased evolvability in proportion to their fitness defects JF - Molecular Biology and Evolution Y1 - 2010 A1 - Barrick, J. E. A1 - M. R. Kauth A1 - C. C. Strelioff A1 - Lenski, R.E. VL - 27 ER - TY - JOUR T1 - Galaxy Cluster Radio Relics in Adaptive Mesh Refinement Cosmological Simulations: Relic Properties and Scaling Relationships JF - ArXiv e-prints Y1 - 2010 A1 - Skillman, S. W. A1 - undefined A1 - O'Shea, B. W. A1 - Burns, J. O. A1 - Smith, B. D. A1 - Turk, M. J. KW - Astrophysics - Cosmology and Extragalactic Astrophysics ER - TY - JOUR T1 - Galaxy Clusters at the Edge: Temperature, Entropy, and Gas Dynamics Near the Virial Radius JF - \apj Y1 - 2010 A1 - Burns, J. O. A1 - Skillman, S. W. A1 - O'Shea, B. W. KW - cosmology: observations KW - cosmology: theory KW - hydrodynamics KW - intergalactic medium KW - methods: numerical KW - X-rays: galaxies: clusters VL - 721 ER - TY - CONF T1 - One Class Matrix Completion with Low Density Factorizations T2 - Proceedings of IEEE International Conference on Data Mining (ICDM 2010) Y1 - 2010 A1 - V. Sindhwani A1 - S.S. Bucak A1 - J. Hu A1 - A. Mojsilovic JF - Proceedings of IEEE International Conference on Data Mining (ICDM 2010) ER - TY - JOUR T1 - A Process-Based, Distributed Hydrologic Model Based on a Large-Scale Method for Surface - Subsurface Coupling, Advances in Water Resources JF - Advances in Water Resources Y1 - 2010 A1 - Shen, Chaopeng A1 - M. Phanikumar AB -Process-based watershed models are useful tools for understanding the impacts of natural and anthropogenic influences on water resources and for predicting water and solute fluxes exported from watersheds to receiving water bodies. The applicability of process-based hydrologic models has been previously limited to small catchments and short time frames. Computational demands, especially the solution to the three-dimensional subsurface flow domain, continue to pose significant constraints. This paper documents the mathematical development, numerical testing and the initial application of a new distributed hydrologic model PAWS (Process-based Adaptive Watershed Simulator). The model solves the governing equations for the major hydrologic processes efficiently so that large scale applications become relevant. PAWS evaluates the integrated hydrologic response of the surface–subsurface system using a novel non-iterative method that couples runoff and groundwater flow to vadose zone processes approximating the 3D Richards equation. The method is computationally efficient and produces physically consistent solutions. All flow components have been independently verified using analytical solutions and experimental data where applicable. The model is applied to a medium-sized watershed in Michigan (1169 km2) achieving high performance metrics in terms of streamflow prediction at two gages during the calibration and verification periods. PAWS uses public databases as input and possesses full capability to interact with GIS datasets. Future papers will describe applications to other watersheds and the development and application of fate and transport modules.

VL - 33 ER - TY - JOUR T1 - The Properties of X-ray Cold Fronts in a Statistical Sample of Simulated Galaxy Clusters JF - \apj Y1 - 2010 A1 - Hallman, E. J. A1 - Skillman, S. W. A1 - undefined A1 - Smith, B. D. A1 - O'Shea, B. W. A1 - Burns, J. O. A1 - Norman, M. L. KW - galaxies: clusters: intracluster medium KW - large-scale structure of universe KW - methods: numerical KW - X-rays: galaxies: clusters VL - 725 ER - TY - JOUR T1 - Constraints on the Density Dependence of the Symmetry Energy JF - Physical Review Letters Y1 - 2009 A1 - M. B. Tsang A1 - Yingxun Zhang A1 - P. Danielewicz A1 - M. Famiano A1 - Li, Z. A1 - W. G. Lynch A1 - A. W. Steiner AB -Collisions involving {112Sn} and {124Sn} nuclei have been simulated with the improved quantum molecular dynamics transport model. The results of the calculations reproduce isospin diffusion data from two different observables and the ratios of neutron and proton spectra. By comparing these data to calculations performed over a range of symmetry energies at saturation density and different representations of the density dependence of the symmetry energy, constraints on the density dependence of the symmetry energy at subnormal density are obtained. The results from the present work are compared to constraints put forward in other recent analyses.

VL - 102 N1 - Copyright {(C)} 2010 The American Physical Society; Please report any problems to prola@aps.org ER - TY - CONF T1 - Experimental and Computational Analysis of Fuel Mixing in a Low Pressure Direct Injection Gasoline Engine T2 - International Conference on Liquid Atomization and Spray Systems Y1 - 2009 A1 - S. Srivastava A1 - Jaberi, F.A. A1 - Harold Schock A1 - David Hung AB -An experimental and computational investigation of the fuel spray mixing in an optically accessible single-cylinder direct-injection engine under realistic operating conditions was performed. High speed flow visualization in the op- tical engine was performed with images taken at a rate of 10,000 frames per second. The numerical simulations were carried out using the KIVA-3V software, which uses the discrete particle method for modeling the spray, with the secondary droplet breakup modeled by the Taylor Analogy Breakup (TAB) model. The nozzle configuration, jet orientation, injection flow rate and other injection parameters were matched with the experimental conditions. The simulated spray patterns in the cylinder were shown to compare well with the fuel distribution images obtained from the high speed flow visualization. The computational and experimental results for the fuel impingement on the cyl- inder walls, piston and valves, and those for the spark plug wetting and evaporated fuel mixing indicate the strong dependency of the fuel-air mixing to the spray pattern.

JF - International Conference on Liquid Atomization and Spray Systems CY - Vail, Colorado ER - TY - CONF T1 - LES/FMDF of Spray Combustion in Internal Combustion Engines T2 - National Combustion Meeting Y1 - 2009 A1 - Banaeizadeh, A. A1 - Harold Schock A1 - Jaberi, F.A. AB -The two-phase filtered mass density function (FMDF) model is employed for large-eddy simulation (LES) of turbulent spray combustion in internal combustion (IC) engines. The LES/FMDF is implemented with an efficient, hybrid numerical method. In this method, the filtered compressible Navier-Stokes equations in curvilinear coordinate systems are solved with a generalized, high-order, multi-block, compact differencing scheme. The spray and the FMDF are implemented with Lagrangian methods. The LES/FMDF methodology has been used for simulations of turbulent combustion in a rapid compression machine (RCM) and in a direct-injection spark-ignition (DISI) engine. For both RCM and DISI engine, the complex interactions among turbulent velocity, fuel droplets and combustion are shown to be well captured with the LES/FMDF. The results for the DISI engine indicate that the size, velocity, evaporation and combustion of the sprayed fuel droplets are strongly affected by the unsteady, vortical motions generated by the incoming air during the intake stroke. In turn, the droplets are found to change the in-cylinder flow structure.

JF - National Combustion Meeting PB - The Combustion Institute CY - Ann Arbor, Michigan ER - TY - CONF T1 - Numerical Simulation of a Direct-Injection Spark-Ignition Engine with Different Fuels T2 - SAE World Congress and Exhibit Y1 - 2009 A1 - S. Srivastava A1 - Harold Schock A1 - Jaberi, F.A. A1 - David Hung AB -This paper focuses on the numerical investigation of the mixing and combustion of ethanol and gasoline in a single-cylinder 3-valve direct-injection spark-ignition engine. The numerical simulations are conducted with the KIVA code with global reaction models. However, an ignition delay model mitigates some of the deficiencies of the global one-step reaction model and is implemented via a two-dimensional look-up table, which was created using available detailed kinetics models. Simulations demonstrate the problems faced by ethanol operated engines and indicate that some of the strategies used for emission control and downsizing of gasoline engines can be employed for enhancing the combustion efficiency of ethanol operated engines.

JF - SAE World Congress and Exhibit PB - SAE International CY - Detroit, Michigan ER - TY - THES T1 - A process-based distributed hydrologic model and its application to a Michigan watersed Y1 - 2009 A1 - Shen, Chaopeng AB -The PAWS (Process-based Adaptive Watershed Simulator) model is a novel distributed hydrologic model that is based on solving partial differential equations (PDE) for physical conservation laws of the hydrologic cycle. The objective is to create an efficient physically-based modeling framework to describe the linkages between processes at different scales and to improve the applicability of physically-based models. The model simulates evapotranspiration, overland flow, channel flow, unsaturated soil moisture, groundwater flow, depression storage, vegetation growth and snowpack. PAWS focuses on the dynamic surface- subsurface interactions and integrated responses by efficiently coupling runoff and groundwater flow to the vadose zone processes governed by the Richards equation. This novel approach solves a long-standing bottleneck in PDE-based subsurface flow modeling by removing the computational limitations while maintaining physically consistent solutions. Surface flow is solved by ail efficient Runge-Kutta Finite Volume (RKFV) scheme. We follow the Freeze and Harlan (1969) blueprint in that we believe each component of the model should be verifiable by itself. All flow components have been independently verified using analytical solutions and experimental data where applicable. PAWS utilizes readily available data from national databases. The model is applied to a medium-sized watershed in Michigan achieving high performance metrics in terms of streamflow prediction at two gages during the calibration period and the verification period. The baseflow flow periods are described particularly well. Starting from a rough initial estimate of the groundwater heads, the model describes the observed groundwater heads well (R 2 =0.98). The annual hydrologic fluxes are close to those estimated by a calibrated SWAT model. The model is considerably less expensive than previous physically-based models of similar complexity. The model is able to elucidate the complex interactions of processes in space and time. Such detailed, quantitative and mechanistic descriptions cannot be produced by conceptual models. The watershed is found to be a subsurface-dominated system with saturation excess being the main runoff generation mechanism. Infiltration, recharge and ET are also found to be strongly related to topography and groundwater flow. The large seasonal variation of energy input drives the strong annual cycle and markedly different responses in streamflow.

PB - Michigan State University CY - East Lansing VL - Ph.D. ER - TY - THES T1 - A process-based distributed hydrologic model and its application to a Michigan watershed T2 - Environmental Engineering Y1 - 2009 A1 - Shen, Chaopeng AB -The PAWS (Process-based Adaptive Watershed Simulator) model is a novel distributed hydrologic model that is based on solving partial differential equations (PDE) for physical conservation laws of the hydrologic cycle. The objective is to create an efficient physically-based modeling framework to describe the linkages between processes at different scales and to improve the applicability of physically-based models. The model simulates evapotranspiration, overland flow, channel flow, unsaturated soil moisture, groundwater flow, depression storage, vegetation growth and snowpack. PAWS focuses on the dynamic surface- subsurface interactions and integrated responses by efficiently coupling runoff and groundwater flow to the vadose zone processes governed by the Richards equation. This novel approach solves a long-standing bottleneck in PDE-based subsurface flow modeling by removing the computational limitations while maintaining physically consistent solutions. Surface flow is solved by ail efficient Runge-Kutta Finite Volume (RKFV) scheme. We follow the Freeze and Harlan (1969) blueprint in that we believe each component of the model should be verifiable by itself. All flow components have been independently verified using analytical solutions and experimental data where applicable. PAWS utilizes readily available data from national databases. The model is applied to a medium-sized watershed in Michigan achieving high performance metrics in terms of streamflow prediction at two gages during the calibration period and the verification period. The baseflow flow periods are described particularly well. Starting from a rough initial estimate of the groundwater heads, the model describes the observed groundwater heads well (R 2 =0.98). The annual hydrologic fluxes are close to those estimated by a calibrated SWAT model. The model is considerably less expensive than previous physically-based models of similar complexity. The model is able to elucidate the complex interactions of processes in space and time. Such detailed, quantitative and mechanistic descriptions cannot be produced by conceptual models. The watershed is found to be a subsurface-dominated system with saturation excess being the main runoff generation mechanism. Infiltration, recharge and ET are also found to be strongly related to topography and groundwater flow. The large seasonal variation of energy input drives the strong annual cycle and markedly different responses in streamflow.

JF - Environmental Engineering PB - Michigan State University CY - East Lansing VL - Doctor of Philosophy SN - 9781109640106 ER - TY - JOUR T1 - Protecting the Amazon with Protected Areas JF - PNAS Y1 - 2009 A1 - Robert Walker A1 - Moore, Nathan A1 - Arima, Eugenio A1 - Perz, Stephen A1 - Simmons, Cynthia A1 - Caldas, Marcellus A1 - Vergara, Dante A1 - Bohrer, Claudio VL - 106 ER - TY - JOUR T1 - The Santa Fe Light Cone Simulation Project. II. The Prospects for Direct Detection of the Whim with SZE Surveys JF - \apj Y1 - 2009 A1 - Hallman, E. J. A1 - O'Shea, B. W. A1 - Smith, B. D. A1 - Burns, J. O. A1 - Norman, M. L. KW - cosmic microwave background KW - cosmology: observations KW - cosmology: theory KW - galaxies: clusters: general KW - hydrodynamics KW - methods: numerical VL - 698 ER - TY - JOUR T1 - Survey of Excited State Neutron Spectroscopic Factors for Z=8-28 Nuclei JF - Physical Review Letters Y1 - 2009 A1 - M. B. Tsang A1 - Jenny Lee A1 - S. C. Su A1 - J. Y. Dai A1 - M. Horoi A1 - H. Liu A1 - W. G. Lynch A1 - S. Warren AB -We have extracted 565 neutron spectroscopic factors of sd and fp shell nuclei by systematically analyzing more than 2000 measured (d, p) angular distributions. We are able to compare 125 of the extracted spectroscopic factors to values predicted by large-basis shell-model calculations and evaluate the accuracies of spectroscopic factors predicted by different shell-model interactions in these regions. We find that the spectroscopic factors predicted for most excited states of sd-shell nuclei using the latest {USDA} or {USDB} interactions agree with the experimental values. For fp shell nuclei, the inability of the current models to account for the core excitation and fragmentation of the states leads to considerable discrepancies. In particular, the agreement between data and shell-model predictions for Ni isotopes is not better than a factor of 2 using either the {GXPF1A} or the {XT} interaction.

VL - 102 N1 - Copyright {(C)} 2010 The American Physical Society; Please report any problems to prola@aps.org ER - TY - JOUR T1 - Three Modes of Metal-Enriched Star Formation in the Early Universe JF - \apj Y1 - 2009 A1 - Smith, B. D. A1 - Turk, M. J. A1 - Sigurdsson, S. A1 - O'Shea, B. W. A1 - Norman, M. L. KW - early universe KW - stars: formation VL - 691 ER - TY - JOUR T1 - Cosmological Shocks in Adaptive Mesh Refinement Simulations and the Acceleration of Cosmic Rays JF - \apj Y1 - 2008 A1 - Skillman, S. W. A1 - O'Shea, B. W. A1 - Hallman, E. J. A1 - Burns, J. O. A1 - Norman, M. L. KW - cosmology: theory KW - hydrodynamics KW - ISM: Cosmic Rays KW - methods: numerical VL - 689 ER - TY - JOUR T1 - How the First Stars Regulated Local Star Formation. I. Radiative Feedback JF - \apj Y1 - 2008 A1 - Whalen, D. J. A1 - O'Shea, B. W. A1 - Smidt, J. A1 - Norman, M. L. KW - Cosmology: Early Universe KW - cosmology: theory KW - ISM: H II Regions VL - 679 ER - TY - JOUR T1 - A Hybrid Langrangian-Eulerian Particle-Level Set Method for numerical Simulations of Two-Fluid Turbulent Flows JF - International Journal for Numerical Methods in Fluids Y1 - 2008 A1 - Li, Z. A1 - Jaberi, F.A. A1 - Shih, T. I-P. KW - two-fluid turbulent flows; particle-level set method; interface tracking AB -A coupled Lagrangian interface-tracking and Eulerian level set (LS) method is developed and implemented for numerical simulations of two-fluid flows. In this method, the interface is identified based on the locations of notional particles and the geometrical information concerning the interface and fluid properties, such as density and viscosity, are obtained from the LS function. The LS function maintains a signed distance function without an auxiliary equation via the particle-based Lagrangian re-initialization technique. To assess the new hybrid method, numerical simulations of several ‘standard interface-moving’ problems and two-fluid laminar and turbulent flows are conducted. The numerical results are evaluated by monitoring the mass conservation, the turbulence energy spectral density function and the consistency between Eulerian and Lagrangian components. The results of our analysis indicate that the hybrid particle-level set method can handle interfaces with complex shape change, and can accurately predict the interface values without any significant (unphysical) mass loss or gain, even in a turbulent flow. The results obtained for isotropic turbulence by the new particle-level set method are validated by comparison with those obtained by the ‘zero Mach number’, variable-density method. For the cases with small thermal/mass diffusivity, both methods are found to generate similar results. Analysis of the vorticity and energy equations indicates that the destabilization effect of turbulence and the stability effect of surface tension on the interface motion are strongly dependent on the density and viscosity ratios of the fluids. Copyright q 2007 John Wiley & Sons, Ltd.

VL - 56 IS - 12 ER - TY - CONF T1 - Large Eddy Simulations of Turbulent Flows in IC Engines T2 - ASME 2008 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference (IDETC/CIE2008) Y1 - 2008 A1 - Banaeizadeh, A. A1 - Afshari, A. A1 - Jaberi, F.A. A1 - H. Schock AB -A new computational methodology is developed and tested for large eddy simulation (LES) of turbulent flows in internal combustion (IC) engines. In this methodology, the filtered compressible Navier-Stokes equations in curvilinear coordinate systems are solved via a generalized, high-order, multi-block, compact differencing scheme and various subgrid-scale (SGS) stress closures. Both reacting and nonreacting flows with and without spray are considered. The LES models have been applied to a piston-cylinder assembly with a stationary open valve and harmonically moving flat piston. The flow in a direct-injection spark-ignition (DISI) engine is also considered. It is observed that during the intake stroke of the engine operation, large-scale unsteady turbulent flow motions are developed behind the intake valves. The physical features of these turbulent motions and the ability of LES to capture them are studied and tested by simulating the flow in a simple configuration involving a stationary valve. The flow statistics predicted by LES are shown to compare well with the available experimental data. The DISI configuration includes all the complexities involved in a realistic single-cylinder IC engine, such as the complex geometry, moving valves, moving piston, spray and combustion. The spray combustion is simulated with the recently developed two-phase filtered mass density (FMDF) model.

JF - ASME 2008 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference (IDETC/CIE2008) PB - ASME CY - Brooklyn, New York SN - 978-0-7918-4327-7 ER - TY - JOUR T1 - Natural selection fails to optimize mutation rates for long-term adaptation on rugged fitness landscapes JF - PLoS Computational Biology Y1 - 2008 A1 - Clune, J. A1 - Misevic, D. A1 - Ofria, C. A1 - Lenski, R.E. A1 - Elena, S.F. A1 - Sanjuán, R. PB - Public Library of Science VL - 4 ER - TY - JOUR T1 - Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Diozygen Complexes JF - The Journal of Physical Chemistry Y1 - 2008 A1 - C.J. Cramer A1 - J. R Gour A1 - A. Kinal A1 - M. Wloch A1 - Piotr Piecuch A1 - A.R.M. Shahi A1 - L. Gagliardi AB -The relative energies of side-on versus end-on binding of molecular oxygen to a supported Cu(I) species, and the singlet versus triplet nature of the ground electronic state, are sensitive to the nature of the supporting ligands and, in particular, depend upon their geometric arrangement relative to the O2 binding site. Highly correlated ab initio and density functional theory electronic structure calculations demonstrate that optimal overlap (and oxidative charge transfer) occurs for the side-on geometry, and this is promoted by ligands that raise the energy, thereby enhancing resonance, of the filled Cu dxz orbital that hybridizes with the in-plane π* orbital of O2. Conversely, ligands that raise the energy of the filled Cu dz2 orbital foster a preference for end-on binding as this is the only mode that permits good overlap with the in-plane O2 π*. Because the overlap of Cu dz2 with O2 π* is reduced as compared to the overlap of Cu dxz with the same O2 orbital, the resonance is also reduced, leading to generally more stable triplet states relative to singlets in the end-on geometry as compared to the side-on geometry, where singlet ground states become more easily accessible once ligands are stronger donors. Biradical Cu(II)-O2 superoxide character in the electronic structure of the supported complexes leads to significant challenges for accurate quantum chemical calculations that are best addressed by exploiting the spin-purified M06L local density functional, single-reference completely renormalized coupled-cluster theory, or multireference second-order perturbation theory, all of which provide predictions that are qualitatively and quantitatively consistent with one another.

VL - 112 IS - 16 ER - TY - JOUR T1 - Coupled-Cluster Theory for Three-Body Hamiltonians JF - Physical Review C Y1 - 2007 A1 - G. Hagen A1 - T. Papenbrock A1 - D. J. Dean A1 - A. Schwenk A1 - A. NHogga A1 - M. Wloch A1 - Piotr Piecuch AB -We derive coupled-cluster equations for three-body Hamiltonians. The equations for the one- and two-body cluster amplitudes are presented in a factorized form that leads to an efficient numerical implementation. We employ low-momentum two- and three-nucleon interactions and calculate the binding energy of 4He. The results show that the main contribution of the three-nucleon interaction stems from its density-dependent zero-, one-, and two-body terms that result from the normal ordering of the Hamiltonian in coupled-cluster theory. The residual three-body terms that remain after normal ordering can be neglected.

VL - 76 IS - 3 ER - TY - CONF T1 - LES/FMDF of Turbulent Combustion in Complex Flow Systems T2 - 45th AIAA Aerospace Sciences Meeting and Exhibit Y1 - 2007 A1 - Afshari, A. A1 - Jaberi, F.A. A1 - Shih, T. I-P. AB -A high-order Lagrangian/Eulerian method based on the the filtered mass density func- tion (FMDF) for subgrid-scale (SGS) combustion closure was developed to perform large eddy simulation (LES) of turbulent reacting flows in complex geometrical configurations in multi-block structured grids. In particular, an efficient algorithm has been developed to search and locate particles in multi-block, hexahedral-structured grid system. Also, the consistency, convergence, and accuracy of the FMDF and the Monte Carlo solution of its equivalent stochastic differential equations were assessed. The consistency between Eulerian and Lagrangian fields were established for a reacting flow in a dump combustor. The results obtained for a reacting flow in an axisymmetric, premixed dump-combustor, were found to compare favorably with measured experimental data.

JF - 45th AIAA Aerospace Sciences Meeting and Exhibit PB - AIAA CY - Reno, Nevada ER - TY - JOUR T1 - Shape and Structure of N = Z 64Ge: Electromagnetic Transition Rates from the Application ￼of the Recoil Distance Method to a Knockout Reaction JF - PHYSICAL REVIEW LETTERS Y1 - 2007 A1 - K. Starosta A1 - A. Dewald A1 - A. Dunomes A1 - P. Adrich A1 - A.M. Amthor A1 - T. Baumann A1 - D. Bazin A1 - M. Bowen A1 - B. A. Brown A1 - A. Chester A1 - A. Gade A1 - D. Galaviz A1 - T. Glasmacher A1 - T. Ginter A1 - M. Hausmann A1 - M. Horoi A1 - J. Jolie A1 - B. Melon A1 - D. Miller A1 - V. Moeller A1 - R.P. Norris A1 - T. Pissulla A1 - M. Portillo A1 - W. Rother A1 - Y. Shimbara A1 - A. Stolz A1 - C. Vaman A1 - P. Voss A1 - D. Weisshaar A1 - V. Zelevinsky VL - 99 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.99.042503 ER - TY - JOUR T1 - Z = 0 Shell Gap near 100Sn from Intermediate-Energy Coulomb Excitations ￼in Even-Mass 106-112Sn Isotopes JF - PHYSICAL REVIEW LETTERS Y1 - 2007 A1 - C. Vaman A1 - C. Andreoiu A1 - D. Bazin A1 - A. Beccerril A1 - B. A. Brown A1 - C.M. Campbell A1 - A. Chester A1 - J.M. Cook A1 - D.C. Dinca A1 - A. Gade A1 - D. Galaviz A1 - T. Glasmacher A1 - M. {Hjorth-Jensen} A1 - M. Horoi A1 - D. Miller A1 - V. Moeller A1 - W. F. Mueller A1 - A. Schiller A1 - K. Starosta A1 - A. Stolz A1 - J.R. Terry A1 - A. Volya A1 - V. Zelevinsky A1 - H. Zwahlen VL - 99 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.99.162501 ER - TY - JOUR T1 - Half-life and spin of 60Mng JF - Physical Review C Y1 - 2006 A1 - S. N. Liddick A1 - P. F. Mantica A1 - B. A. Brown A1 - M. P. Carpenter A1 - A. D. Davies A1 - M. Horoi A1 - R. V. F. Janssens A1 - A. C. Morton A1 - W. F. Mueller A1 - J. Pavan A1 - H. Schatz A1 - A. Stolz A1 - S. L. Tabor A1 - B. E. Tomlin A1 - M. Wiedeking AB -A value of 0.28±0.02 s has been deduced for the half-life of the ground state of {60Mn,} in sharp contrast to the previously adopted value of 51±6 s. Access to the low-spin {60Mn} ground state was accomplished via β decay of the 0+ {60Cr} parent nuclide. New low-energy states in {60Mn} have been identified from β-delayed γ-ray spectroscopy. The new, shorter half-life of {60Mng} is not suggestive of isospin-forbidden β decay, and new spin and parity assignments of 1+ and 4+ have been adopted for the ground and isomeric β-decaying states, respectively, of {60Mn.}

VL - 73 IS - 4 N1 - Copyright {(C)} 2010 The American Physical Society; Please report any problems to prola@aps.org ER - TY - JOUR T1 - Half-life and spin of 60Mng JF - PHYSICAL REVIEW C Y1 - 2006 A1 - S. N. Liddick A1 - P. F. Mantica A1 - B. A. Brown A1 - M. P. Carpenter A1 - A. D. Davies A1 - M. Horoi A1 - R. V. F. Janssens A1 - A. C. Morton A1 - W. F. Mueller A1 - J. Pavan A1 - H. Schatz A1 - A. Stolz A1 - S. L. Tabor A1 - B. E. Tomlin A1 - M. Wiedeking VL - 73 UR - http://journals.aps.org/prc/abstract/10.1103/PhysRevC.73.044322 IS - 4 ER - TY - JOUR T1 - Comparison of Low-Order Multireference Many-Body Perturbation Theories JF - Journal of Chemical Physics Y1 - 2005 A1 - Piotr Piecuch A1 - R.K. Chaudhuri A1 - K.F. Freed A1 - G. Hose A1 - K. Kowalski A1 - M. Wloch A1 - S. Chattopadhyay A1 - D. Mukherjee A1 - R. Rolik A1 - A. Szabados A1 - G. Toth A1 - P.R. Surjan AB -Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H(2), BeH(2), CH(2), and SiH(2) systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (H(v)) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.

VL - 122 IS - 13 ER - TY - JOUR T1 - A Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks JF - Journal of Chemical Physics Y1 - 2005 A1 - Piotr Piecuch A1 - C.D. Sherrill AB -Unusual bonding and electronic near degeneracies make the lowest-lying singlet states of the C2 molecule particularly challenging for electronic structure theory. Here we compare two alternative approaches to modeling bond-breaking reactions and excited states: sophisticated multireference configuration interaction and multireference perturbation theory methods, and a more "black box," single-reference approach, the completely renormalized coupled-cluster method. These approximate methods are assessed in light of their ability to reproduce the full configuration interaction potential energy curves for the X1Sigmag+, B1Deltag, and B' 1Sigmag+ states of C2, which are numerically exact solutions of the electronic Schrodinger equation within the space spanned by a 6-31G* basis set. Both the multireference methods and the completely renormalized coupled-cluster approach provide dramatic improvements over the standard single-reference methods. The multireference methods are nearly as reliable for this challenging test case as for simpler reactions which break only single bonds. The completely renormalized coupled-cluster approach has difficulty for large internuclear separations R in this case, but over the wide range of R=1.0-2.0 A, it compares favorably with the more complicated multireference methods.

VL - 122 IS - 12 ER -