Byeong-Joo Lee Byeong-Joo Lee Dept. of MSE Pohang University of Science and Technology Atomistic Simulations

Byeong-Joo Lee More about Molecular Dynamics - Lecture Note of Prof. V. Vitek, 2002

Byeong-Joo Lee Physical Interpretation of MD using the concept of Statistical Mechanics Fluctuations

Byeong-Joo Lee Physical Interpretation of MD using the concept of Statistical Mechanics

Byeong-Joo Lee Physical Interpretation of MD using the concept of Statistical Mechanics

Byeong-Joo Lee Physical Interpretation of MD using the concept of Statistical Mechanics J. S. Rowlinson: Liquids and liquid mixtures, Butterworth: London, 1969

Byeong-Joo Lee Physical Interpretation of MD using the concept of Statistical Mechanics

Byeong-Joo Lee Physical Interpretation of MD using the concept of Statistical Mechanics

Byeong-Joo Lee Physical Interpretation of MD - Generalized Einstein Relations Consider One dimensional Diffusion If N 0 atoms were concentrated at the origin x=0 at time t=0 Mean-square displacement of atoms

Byeong-Joo Lee Physical Interpretation of MD - Green-Kubo Relations Shifting the time origin to t’ :

Byeong-Joo Lee Physical Interpretation of MD - Autocorrelations

Byeong-Joo Lee Physical Interpretation of MD - Autocorrelations

Byeong-Joo Lee Physical Interpretation of MD - Autocorrelations

Byeong-Joo Lee More about MD Additional literature D. Chandler: Introduction to Modern Statistical Mechanics, 1987, Oxford: Oxford University Press. M. P. Allen and D. J. Tildesley: Computer Simulation of Liquids, 1987, Oxford: Oxford University Press. J. P. Boon and S. Yip: Molecular Hydrodynamics, 1980, New York: McGraw-Hill; also Dover Publications, J.M. Haile: Molecular Dynamics Simulation Elementary Method, 1992, John Wiley & Sons, D. Frenkel and B. Smit: Understanding Molecular Simulations, 1996, New York, Academic Press.