DOI: 10.1063/1.4886807. Chemical potential of liquids and mixtures via adaptive resolution simulation

Chemical potential of liquids and mixtures via adaptive resolution simulation

10.1063/1.4886807

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [H. Wang, C. Hartmann, C. Schütte, and L. Delle Site, Phys. Rev. X 3, 011018 (2013)], to calculate the excess chemical potential, μex, of various liquids and mixtures. We compare our results with those obtained from full atomistic simulations using the technique of thermodynamic integration and show a satisfactory agreement. In GC-AdResS, the procedure to calculate μex corresponds to the process of standard initial equilibration of the system; this implies that, independently of the specific aim of the study, μex, for each molecular species, is automatically calculated every time a GC-AdResS simulation is performed.

Bibliography

Agarwal, A., Wang, H., SchÃ¼tte, C., & Site, L. D. (2014). Chemical potential of liquids and mixtures via adaptive resolution simulation. The Journal of Chemical Physics, 141(3).

Authors 4

Animesh Agarwal (first)
Han Wang (additional)
Christof Schütte (additional)
Luigi Delle Site (additional)

References 27 Referenced 50

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10.1021/ct5001523 / J. Chem. Theory Comput. (2014)
10.1103/PhysRevLett.111.060601 / Phys. Rev. Lett. (2013)
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{'key': '2023062602224620700_c20'}
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Dates

Type	When
Created	11 years, 1 month ago (July 17, 2014, 8:11 a.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 10:27 p.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 7:02 a.m.)
Issued	11 years, 1 month ago (July 16, 2014)
Published	11 years, 1 month ago (July 16, 2014)
Published Online	11 years, 1 month ago (July 16, 2014)
Published Print	11 years, 1 month ago (July 21, 2014)

Funders 1

Deutsche Forschungsgemeinschaft 10.13039/501100001659
Region: Europe
gov (National government)
Labels3
1. German Research Association
2. German Research Foundation
3. DFG
Awards3
1. DE 1140/5-1
2. DE 1140/7-1
3. DE 1140/4-2

BibTeX

@article{Agarwal_2014, title={Chemical potential of liquids and mixtures via adaptive resolution simulation}, volume={141}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4886807}, DOI={10.1063/1.4886807}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Agarwal, Animesh and Wang, Han and Schütte, Christof and Site, Luigi Delle}, year={2014}, month=jul }

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