Home > Research > Publications & Outputs > Entropy of flexible liquids from hierarchical f...

Research

Links

Text available via DOI:

View graph of relations

Entropy of flexible liquids from hierarchical force–torque covariance and coordination

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Published

Standard

Entropy of flexible liquids from hierarchical force–torque covariance and coordination. / Higham, J.; Chou, S.-Y.; Gräter, F. et al.
In: Molecular Physics, Vol. 116, No. 15-16, 31.08.2018, p. 1965-1976.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Higham, J, Chou, S-Y, Gräter, F & Henchman, RH 2018, 'Entropy of flexible liquids from hierarchical force–torque covariance and coordination', Molecular Physics, vol. 116, no. 15-16, pp. 1965-1976. https://doi.org/10.1080/00268976.2018.1459002

APA

Higham, J., Chou, S.-Y., Gräter, F., & Henchman, R. H. (2018). Entropy of flexible liquids from hierarchical force–torque covariance and coordination. Molecular Physics, 116(15-16), 1965-1976. https://doi.org/10.1080/00268976.2018.1459002

Vancouver

Higham J, Chou SY, Gräter F, Henchman RH. Entropy of flexible liquids from hierarchical force–torque covariance and coordination. Molecular Physics. 2018 Aug 31;116(15-16):1965-1976. Epub 2018 Apr 30. doi: 10.1080/00268976.2018.1459002

Author

Higham, J. ; Chou, S.-Y. ; Gräter, F. et al. / Entropy of flexible liquids from hierarchical force–torque covariance and coordination. In: Molecular Physics. 2018 ; Vol. 116, No. 15-16. pp. 1965-1976.

Bibtex

@article{1a9e260a9c65487eac0d3fd4ce4d2196,
title = "Entropy of flexible liquids from hierarchical force–torque covariance and coordination",
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 and momentum states in an energy well, and a topographical term, representing the effective number of energy wells. The vibrational term is derived in a hierarchical manner from two force–torque covariance matrices, one at the molecular level and one at the united-atom level. The topographical term comprises conformations and orientations, which are derived from the dihedral distributions and coordination numbers, respectively. The method is tested on 14 liquids, ranging from argon to cyclohexane. For most molecules, our results lie within the experimental range, and are slightly higher than those by the 2PT method, the only other method currently capable of directly calculating entropy for such systems. As well as providing an efficient and practical way to calculate entropy, the theory serves to give a comprehensive characterisation and quantification of molecular structure.",
author = "J. Higham and S.-Y. Chou and F. Gr{\"a}ter and R.H. Henchman",
year = "2018",
month = aug,
day = "31",
doi = "10.1080/00268976.2018.1459002",
language = "English",
volume = "116",
pages = "1965--1976",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "15-16",

}

RIS

TY - JOUR

T1 - Entropy of flexible liquids from hierarchical force–torque covariance and coordination

AU - Higham, J.

AU - Chou, S.-Y.

AU - Gräter, F.

AU - Henchman, R.H.

PY - 2018/8/31

Y1 - 2018/8/31

N2 - 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 and momentum states in an energy well, and a topographical term, representing the effective number of energy wells. The vibrational term is derived in a hierarchical manner from two force–torque covariance matrices, one at the molecular level and one at the united-atom level. The topographical term comprises conformations and orientations, which are derived from the dihedral distributions and coordination numbers, respectively. The method is tested on 14 liquids, ranging from argon to cyclohexane. For most molecules, our results lie within the experimental range, and are slightly higher than those by the 2PT method, the only other method currently capable of directly calculating entropy for such systems. As well as providing an efficient and practical way to calculate entropy, the theory serves to give a comprehensive characterisation and quantification of molecular structure.

AB - 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 and momentum states in an energy well, and a topographical term, representing the effective number of energy wells. The vibrational term is derived in a hierarchical manner from two force–torque covariance matrices, one at the molecular level and one at the united-atom level. The topographical term comprises conformations and orientations, which are derived from the dihedral distributions and coordination numbers, respectively. The method is tested on 14 liquids, ranging from argon to cyclohexane. For most molecules, our results lie within the experimental range, and are slightly higher than those by the 2PT method, the only other method currently capable of directly calculating entropy for such systems. As well as providing an efficient and practical way to calculate entropy, the theory serves to give a comprehensive characterisation and quantification of molecular structure.

U2 - 10.1080/00268976.2018.1459002

DO - 10.1080/00268976.2018.1459002

M3 - Journal article

VL - 116

SP - 1965

EP - 1976

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 15-16

ER -