Overview

• I. Pre-Test
• II. Topic Notes
  • Introduction
  • Overview
  • Specific Heat Capacity
  • Isothermal Compressibility
  • Thermal Expansion Coefficient
  • Diffusion Coefficient
  • Bulk Modulus
• III. Examples
• IV. Exercises
• V. Post-Test

After you perform a Molecular Dynamic Simulation you will get first-order properties such as internal pressure, internal energy, density in time. Second-order properties: thermodynamic and mechanical functions such as specific heat capacity, isothermal compressibility factor, thermal expansion coefficient etc., may be ob tained from the first -order properties using numerical differential methods or statistical formulas already established.

To illustrate these approaches, consider a set of commonly used properties: specific heat capacity at constant pressure (C_P), isothermal compressibility factor (κ), volumetric thermal expansion coefficient (α), bulk modulus (ß) and Diffusion Coefficient (D).