Research output per year
Research output per year
Two methods for computing the entropy of hard-sphere systems using a spherical tether model are explored, which allow the efficient use of event-driven molecular-dynamics simulations. An intuitive derivation is given, which relates the rate of particle collisions, either between two particles or between a particle and its respective tether, to an associated hypersurface area, which bounds the system's accessible configurational phase space. Integrating the particle-particle collision rates with respect to the sphere diameter (or, equivalently, density) or the particle-tether collision rates with respect to the tether length then directly determines the volume of accessible phase space and, therefore, the system entropy. The approach is general and can be used for any system composed of particles interacting with discrete potentials in fluid, solid, or glassy states. The entropies calculated for the liquid and crystalline hard-sphere states using these methods are found to agree closely with the current best estimates in the literature, demonstrating the accuracy of the approach.
Original language | English |
---|---|
Article number | 064504 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 155 |
Issue number | 6 |
DOIs | |
Publication status | Published - 11 Aug 2021 |
Research output: Contribution to journal › Article › peer-review
Research output: Contribution to journal › Article › peer-review
Research output: Contribution to journal › Article › peer-review