Entropy of flexible liquids from hierarchical force–torque covariance and coordination
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DOI: 10.1080/00268976.2018.1459002
Abstract: ABSTRACT New theory is presented to calculate the entropy of a liquid of flexible molecules from a molecular dynamics simulation. Entropy is expressed in two terms: a vibrational term, representing the average number of configurations… read more here.
Keywords: torque covariance; force torque; term; entropy ... See more keywords