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Books on the topic 'Molecular Dynamics Simulation Molecular dynamics'

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Author: Grafiati

Published: 10 December 2022

Last updated: 29 January 2023

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1

Haile, J. M. Molecular dynamics simulation: Elementary methods. New York: Wiley, 1992.

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2

Yonezawa, Fumiko, ed. Molecular Dynamics Simulations. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4.

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3

The art of molecular dynamics simulation. 2nd ed. Cambridge, UK: Cambridge University Press, 2004.

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4

The art of molecular dynamics simulation. Cambridge: Cambridge University Press, 1995.

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5

Satō, Akira. Introduction to practice of molecular simulation: Molecular dynamics, Monte Carlo, Brownian dynamics, Lattice Boltzmann, dissipative particle dynamics. Amsterdam: Elsevier, 2011.

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6

Heinecke, Alexander, Wolfgang Eckhardt, Martin Horsch, and Hans-Joachim Bungartz. Supercomputing for Molecular Dynamics Simulations. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-17148-7.

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7

Massobrio, Carlo, Jincheng Du, Marco Bernasconi, and Philip S. Salmon, eds. Molecular Dynamics Simulations of Disordered Materials. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-15675-0.

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8

Kholmurodov, Kholmirzo. Molecular simulation in material and biological research. Hauppauge, NY: Nova Science Publishers, 2009.

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9

Bird, G. A. Molecular gas dynamics and the direct simulation of gas flows. Oxford: Clarendon Press, 1998.

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10

Molecular gas dynamics and the direct simulation of gas flows. Oxford: Clarendon Press, 1994.

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11

Jürg, Hutter, ed. Ab initio molecular dynamics: Basic theory and advanced methods. Cambridge: Cambridge University Press, 2009.

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12

Sahli, Beat. Ab initio molecular dynamics simulation of diffusion in silicon. Konstanz: Hartung-Gorre, 2007.

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13

Zamankhan, Parsa. Complex flow dynamics in dense granular flows. Lappeenranta: Lappeenranta University of Technology, 2004.

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14

HOW TO bunshi shimyurēshon: Bunshi dōrikigakuhō, Montekaruro-hō, Buraun dōrikigakuhō, sanʼitsu ryūshi dōrikigakuhō = Introduction to molecular simulation with sample simulation programs. Tōkyō: Kyoritsu Shuppan, 2004.

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15

Interatomic forces in condensed matter. Oxford: Oxford University Press, 2010.

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16

Marco, Ronchetti, and Jacucci Gianni, eds. Simulation approach to solids. Dordrecht: Kluwer Academic Publishers, 1991.

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17

Greenspan, Donald. Molecular mechanics simulations of the three dimensional cavity problem. Arlington: Dept. of Mathematics, University of Texas at Arlington, 1999.

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18

1944-, Binder K., ed. Monte Carlo and molecular dynamics simulations in polymer science. New York: Oxford University Press, 1995.

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19

Sadus, Richard J. Molecular simulation of fluids: Theory, algorithms, and object-orientation. Amsterdam: Elsevier, 1999.

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20

Oostenbrink, Chris. Free energies from biomolecular simulation: Force fields, methodology and applications. Aachen: Shaker Verlag, 2005.

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21

Wang, Lichang. Molecular dynamics: Theoretical developments and applications in nanotechnology and energy. Croatia: InTech, 2012.

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22

Molecular Dynamics Simulation. Elsevier, 2022. http://dx.doi.org/10.1016/c2017-0-04711-0.

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23

Molecular Dynamics Simulation. MDPI, 2014. http://dx.doi.org/10.3390/books978-3-906980-66-9.

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24

Allen, Michael P., and Dominic J. Tildesley. Molecular dynamics. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0003.

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This chapter introduces the classical equations of motion for a system of molecules, and describes their solution by stable, accurate, time-stepping algorithms. Simple atomic systems, rigid molecules, and flexible molecules with and without constraints, are treated, with examples of program code. Quaternions are introduced as useful parameters for solving the rigid-body equations of motion of molecules. A simple example of a multiple timestep algorithm is given, and there is a brief summary of event-driven (hard-particle) dynamics. Examples of constant-temperature molecular dynamics using stochastic and deterministic methods are presented, and the corresponding constant-pressure molecular dynamics methods for fixed and variable box-shape are described. The molecular dynamics method is extended to the treatment of polarizable systems, and dynamical simulation of the grand canonical ensemble is mentioned.

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25

Art of Molecular Dynamics Simulation. University of Cambridge ESOL Examinations, 1997.

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26

Michael Griebel,Stephan Knapek,Gerhard Zumbusch. Numerical Simulation in Molecular Dynamics. Springer, 2008.

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27

Rapaport, D. C. Art of Molecular Dynamics Simulation. Cambridge University Press, 2006.

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28

Numerical Simulation in Molecular Dynamics. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-68095-6.

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29

Rapaport, D. C. Art of Molecular Dynamics Simulation. University of Cambridge ESOL Examinations, 2003.

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30

Rapaport, D. C. Art of Molecular Dynamics Simulation. Cambridge University Press, 2004.

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31

Rapaport, D. C. Art of Molecular Dynamics Simulation. Cambridge University Press, 2011.

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32

Rapaport, D. C. Art of Molecular Dynamics Simulation. Cambridge University Press, 2004.

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33

Shuichi, Nosé, ed. Molecular dynamics simulations. Kyoto: Progress of theoretical physics, 1991.

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34

Velinova, Maria. Molecular Dynamics Simulations. Arcler Education Inc, 2017.

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35

Sadus. Molecular Simulation of Fluids. Elsevier Science, 2002.

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36

Allen, Michael P., and Dominic J. Tildesley. Nonequilibrium molecular dynamics. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0011.

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This chapter explains some of the fundamental issues associated with applying perturbations to a molecular dynamics simulation, along with practical details of methods for studying systems out of equilibrium. The main emphasis is on fluid flow and viscosity measurements. Spatially homogeneous perturbations are described to study shear and extensional flow. Non-equilibrium methods are applied to the study of heat flow and the calculation of the thermal conductivity. Issues of thermostatting, and the modelling of surface-fluid interactions for inhomogeneous systems, are discussed. The measurement of free energy changes through non-equilibrium work expressions such as those of Jarzynski and Crooks is also explained.

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37

Liu, Bo, and Kun Zhou. Molecular Dynamics Simulation: Fundamentals and Applications. Elsevier Science & Technology Books, 2020.

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38

Nonequilibrium Gas Dynamics and Molecular Simulation. Cambridge University Press, 2017.

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39

Molecular Dynamics Simulation of Nanostructured Materials. Taylor & Francis Group, 2020.

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40

Liu, Bo, and Kun Zhou. Molecular Dynamics Simulation: Fundamentals and Applications. Elsevier Science & Technology, 2020.

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41

National Institute of Standards and Technology (U.S.), ed. Molecular dynamics simulation of tethered chains. Gaithersburg, MD: U.S. Dept. of Commerce, Technology Administration, National Institute of Standards and Technology, 1998.

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42

Boyd, Iain D., and Thomas E. Schwartzentruber. Nonequilibrium Gas Dynamics and Molecular Simulation. Cambridge University Press, 2017.

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43

Boyd, Iain D., and Thomas E. Schwartzentruber. Nonequilibrium Gas Dynamics and Molecular Simulation. Cambridge University Press, 2017.

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44

Haile, J. M. Molecular Dynamics Simulation: Elementary Methods (Wiley Professional). Wiley-Interscience, 1997.

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45

Mioduszewski, Lukasz, and Marek Cieplak. Gluten Simulations: With Molecular Dynamics. Eliva Press, 2021.

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46

Beu, Titus A. Introduction to Molecular Dynamics Simulations. Taylor & Francis Group, 2023.

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47

Satoh, Akira. Introduction to Practice of Molecular Simulation: Molecular Dynamics, Monte Carlo, Brownian Dynamics, Lattice Boltzmann and Dissipative Particle Dynamics. Elsevier, 2010.

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48

Satoh, Akira. Introduction to Practice of Molecular Simulation: Molecular Dynamics, Monte Carlo, Brownian Dynamics, Lattice Boltzmann and Dissipative Particle Dynamics. Elsevier, 2010.

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49

Decker, Mike W. Molecular dynamics at constant temperature and pressure. 1995.

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50

Sharma, Sumit. Introduction to Molecular Dynamics Simulation of Polymer Composites. Nova Science Publishers, Incorporated, 2020.

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