Hands-on Exercise 3 Molecular Dynamics Simulations
Hands-on Exercise 3 Molecular Dynamics Simulations
Hands-on Exercise 3 Molecular Dynamics Simulations
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5. Analysis of MD Results<br />
Basic properties you may obtain from doing MD Simulati<strong>on</strong>s<br />
1. Energetic Properties: valence energies (b<strong>on</strong>d, angle, torsi<strong>on</strong>,<br />
inversi<strong>on</strong>), n<strong>on</strong>b<strong>on</strong>d energies (vdW, Coulomb), potential, kinetic,<br />
and total energies, Hamilt<strong>on</strong>ian, etc.<br />
2. Mechanical properties: density, pressure (stress)<br />
3. Transport properties: diffusivity, thermal c<strong>on</strong>ductivity, viscosity<br />
4. Electrical properties: dielectric c<strong>on</strong>stant<br />
5. Structural properties: IR, radial distributi<strong>on</strong> functi<strong>on</strong>, X-ray<br />
diffracti<strong>on</strong>, neutr<strong>on</strong> diffracti<strong>on</strong>, electr<strong>on</strong> diffracti<strong>on</strong><br />
6. Thermodynamic properties: adiabatic compressibility, isothermal<br />
compressibility , thermal pressure coefficient, gruneisen parameter,<br />
isobaric heat capacity, isometric heat capacity, volume expansivity,<br />
isoenthalpic Joule-Thoms<strong>on</strong> coefficient, isothermal Joule-Thoms<strong>on</strong><br />
coefficient, speed of sound<br />
Page 13<br />
stlin@ntu.edu.tw
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