Добірка наукової літератури з теми "Approach-to-equilibrium molecular dynamics (AEMD)"
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Статті в журналах з теми "Approach-to-equilibrium molecular dynamics (AEMD)"
Dong, Dengpan, Weiwei Zhang, Adam Barnett, Jibao Lu, Adri van Duin, Valeria Molinero, and Dmitry Bedrov. "Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations." Polymers 10, no. 11 (November 20, 2018): 1289. http://dx.doi.org/10.3390/polym10111289.
Повний текст джерелаLampin, E., P. L. Palla, P. A. Francioso, and F. Cleri. "Thermal conductivity from approach-to-equilibrium molecular dynamics." Journal of Applied Physics 114, no. 3 (July 21, 2013): 033525. http://dx.doi.org/10.1063/1.4815945.
Повний текст джерелаSUMI, R., and Z. NÉDA. "MOLECULAR DYNAMICS APPROACH TO CORRELATION CLUSTERING." International Journal of Modern Physics C 19, no. 09 (September 2008): 1349–58. http://dx.doi.org/10.1142/s0129183108012984.
Повний текст джерелаReilly, A. M., D. A. Wann, C. A. Morrison, and D. W. H. Rankin. "A molecular dynamics approach to equilibrium structures in crystals." Acta Crystallographica Section A Foundations of Crystallography 64, a1 (August 23, 2008): C221. http://dx.doi.org/10.1107/s0108767308092908.
Повний текст джерелаStock, Gerhard, and Peter Hamm. "A non-equilibrium approach to allosteric communication." Philosophical Transactions of the Royal Society B: Biological Sciences 373, no. 1749 (May 7, 2018): 20170187. http://dx.doi.org/10.1098/rstb.2017.0187.
Повний текст джерелаLikić, Vladimir A., Paul R. Gooley, Terence P. Speed, and Emanuel E. Strehler. "A statistical approach to the interpretation of molecular dynamics simulations of calmodulin equilibrium dynamics." Protein Science 14, no. 12 (December 2005): 2955–63. http://dx.doi.org/10.1110/ps.051681605.
Повний текст джерелаBorgis, D., and M. Moreau. "On the equilibrium approach to isomerization dynamics in liquids." Molecular Physics 57, no. 1 (January 1986): 33–53. http://dx.doi.org/10.1080/00268978600100031.
Повний текст джерелаde Oliveira Cardozo, Giovano, and José Pedro Rino. "Molecular Dynamics Calculations of InSb Thermal Conductivity." Defect and Diffusion Forum 297-301 (April 2010): 1400–1407. http://dx.doi.org/10.4028/www.scientific.net/ddf.297-301.1400.
Повний текст джерелаIlčin, Michal, Martin Michalík, Klára Kováčiková, Lenka Káziková, and Vladimír Lukeš. "Water liquid-vapor equilibrium by molecular dynamics: Alternative equilibrium pressure estimation." Acta Chimica Slovaca 9, no. 1 (April 1, 2016): 36–43. http://dx.doi.org/10.1515/acs-2016-0007.
Повний текст джерелаENCISO, E., N. G. ALMARZA, S. MURAD, and M. A. GONZALEZ. "A non-equilibrium molecular dynamics approach to fluid transfer through microporous membranes." Molecular Physics 100, no. 14 (July 20, 2002): 2337–49. http://dx.doi.org/10.1080/00268970210124819.
Повний текст джерелаДисертації з теми "Approach-to-equilibrium molecular dynamics (AEMD)"
Dearman, Leslie R. "A New Approach to Non-Equilibrium Molecular Dynamics." Thesis, University of Reading, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.520095.
Повний текст джерелаDiarra, Cheick Oumar. "Modélisation par dynamique moléculaire ab initio du transport des excitons et du transport thermique dans les semiconducteurs organiques pour la collecte d'énergie." Electronic Thesis or Diss., Strasbourg, 2024. http://www.theses.fr/2024STRAD013.
Повний текст джерелаThe exciton plays a central role in the functioning of organic solar cells (OSCs). Understanding its dynamics in organic semiconductors is essential, particularly to optimize the diffusion length, a key property for the performance of planar heterojunctions, which are considered as a potentially more stable alternative to bulk heterojunctions (BHJ) in certain contexts. In the first part of this thesis, we developed a robust and versatile methodological approach to evaluate the exciton diffusion length in organic semiconductors. This method, based on AIMD-ROKS, was successfully validated for the P3HT polymer. It was also applied to the NFA O-IDTBR acceptor, revealing promising diffusion lengths, though still insufficient for planar heterojunctions. The second part of the thesis explores heat transfer in organic semiconductors, a crucial element for the performance of thermoelectric devices. These studies focused on P3HT, a material used in thermoelectricity. First, the thermal conductivity within P3HT chains was studied, revealing the influence of polymer chain length. Then, heat transfers between these chains were also examined
Ni, Yuxiang. "Thermal contact resistance between molecular systems : an equilibrium molecular dynamics approach applied to carbon nanotubes, graphene and few layer graphene." Phd thesis, Ecole Centrale Paris, 2013. http://tel.archives-ouvertes.fr/tel-00969185.
Повний текст джерелаЧастини книг з теми "Approach-to-equilibrium molecular dynamics (AEMD)"
Prigogine, Ilya, Eddy Kestemont, and Michel Mareschal. "The Approach to Equilibrium and Molecular Dynamics." In Microscopic Simulations of Complex Flows, 233–40. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4684-1339-7_15.
Повний текст джерелаLampin, Evelyne, Pier Luca Palla, Hayat Zaoui, and Fabrizio Cleri. "Approach-to-Equilibrium Molecular Dynamics." In Nanostructured Semiconductors, 191–205. Jenny Stanford Publishing, 2017. http://dx.doi.org/10.1201/9781315364452-8.
Повний текст джерелаBon Hoa, Gaston Hui, and Carmelo Di Primo. "Application of Pressure Relaxation to the Study of Substrate Binding to Cytochrome P-450cam versus Temperature, Pressure, and Viscosity." In High Pressure Effects in Molecular Biophysics and Enzymology. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195097221.003.0015.
Повний текст джерелаNitzan, Abraham. "The Spin–Boson Model." In Chemical Dynamics in Condensed Phases. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780198529798.003.0018.
Повний текст джерелаRaff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Empirical Potential-Energy Surfaces Fitting Using Feed forward Neural Networks." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0012.
Повний текст джерелаShahzad, Aamir, Zamar Ahmed, Muhammad Kashif, Amjad Sohail, Alina Manzoor, Fazeelat Hanif, Rabia Waris, and Sirag Ahmed. "Large Scale Simulations for Dust Acoustic Waves in Weakly Coupled Dusty Plasmas." In Advances in Fusion Energy Research - From Theory to Models, Algorithms, and Applications [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.108609.
Повний текст джерелаChen, Gang. "Particle Description Of Transport Processes: Classical Laws." In Nanoscale Energy Transport And Conversion, 227–81. Oxford University PressNew York, NY, 2005. http://dx.doi.org/10.1093/oso/9780195159424.003.0006.
Повний текст джерелаDobson, C. M. "The Role of NMR Spectroscopy in Understanding How Proteins Fold." In Biological NMR Spectroscopy. Oxford University Press, 1997. http://dx.doi.org/10.1093/oso/9780195094688.003.0014.
Повний текст джерелаТези доповідей конференцій з теми "Approach-to-equilibrium molecular dynamics (AEMD)"
Kim, Changsung Sean. "Non-Equilibrium Molecular Dynamics Approach for Nano-Electro-Mechanical Systems: Nano-Fluidics and Its Applications." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-79628.
Повний текст джерелаPlummer, Gabriel, Mikhail I. Mendelev, and John W. Lawson. "Molecular Dynamics Simulations of Microstructural Effects on Austenite-Martensite Interfaces in NiTi." In SMST 2024. ASM International, 2024. http://dx.doi.org/10.31399/asm.cp.smst2024p0078.
Повний текст джерелаEl Kadi, Khadije, Mohamed I. Hassan Ali, MD Didarul Islam, and Isam Janajreh. "Understanding Saline Water Droplet-Membrane Surface Interaction Using Molecular Dynamics Simulations." In ASME 2023 Heat Transfer Summer Conference collocated with the ASME 2023 17th International Conference on Energy Sustainability. American Society of Mechanical Engineers, 2023. http://dx.doi.org/10.1115/ht2023-106871.
Повний текст джерелаSaha, Sanjoy, and Li Shi. "Molecular Dynamics Simulation of Thermal Transport at Nanometer Size Point Contacts on a Planar Silicon Substrate." In ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. ASMEDC, 2005. http://dx.doi.org/10.1115/ht2005-72308.
Повний текст джерелаBharathi, Arvind Krishnasamy, and Adri van Duin. "Analysis of Thermal Transport in Zinc Oxide Nanowires Using Molecular-Dynamics Simulations With the ReaxFF Reactive Force-Field." In 2010 14th International Heat Transfer Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ihtc14-22733.
Повний текст джерелаBeretta, Gian Paolo, and Nicolas G. Hadjiconstantinou. "Steepest Entropy Ascent Models of the Boltzmann Equation: Comparisons With Hard-Sphere Dynamics and Relaxation-Time Models for Homogeneous Relaxation From Highly Non-Equilibrium States." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-64905.
Повний текст джерелаCarey, V. P., and A. P. Wemhoff. "Disjoining Pressure Effects in Ultra-Thin Liquid Films in Micropassages: Comparison of Thermodynamic Theory With Predictions of Molecular Dynamics Simulations." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-80234.
Повний текст джерелаEsfarjani, Keivan, Gang Chen, and Asegun Henry. "First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity." In ASME/JSME 2011 8th Thermal Engineering Joint Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajtec2011-44339.
Повний текст джерелаZhang, Qian, Jing Zhao, Xiaowei Wang, Jinlei liu, and Zengxiu Zhao. "Attosecond X-ray absorption spectroscopy of ionic dynamics induced by strong field ionization." In Compact EUV & X-ray Light Sources. Washington, D.C.: Optica Publishing Group, 2024. http://dx.doi.org/10.1364/euvxray.2024.jw4a.21.
Повний текст джерелаQiu, Bo, Hua Bao, and Xiulin Ruan. "Multiscale Simulations of Thermoelectric Properties of PBTE." In ASME 2008 3rd Energy Nanotechnology International Conference collocated with the Heat Transfer, Fluids Engineering, and Energy Sustainability Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/enic2008-53040.
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