Table of Contents
Entropy, Volume 21, Issue 8 (August 2019)
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Cover Story (view full-size image) Calculating the entropy of a liquid is problematic because of its strong interactions, many degrees [...] Read more. Calculating the entropy of a liquid is problematic because of its strong interactions, many degrees of freedom, and highly variable structure. Our approach is to partition the system into rigid-body units at multiple length scales that vibrate within local energy wells. The vibrational component of entropy is calculated from forces and torques in a molecular dynamics simulation, and the entropy associated with different energy wells is calculated from the contacts between units in the simulation. In each case, correlations are taken into account between bonded units. The resulting entropies agree closely with those determined experimentally for a wide range of industrially important liquids and reveal the entropy contributions from the different degrees of freedom. View this paper