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Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat
A logarithmic oscillator has been proposed to serve as a thermostat recently since it has a peculiar property of infinite heat capacity according to the virial theorem. In order to examine its feasibility in numerical simulations, a modified logarithmic potential has been applied in previous studies...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5471288/ https://www.ncbi.nlm.nih.gov/pubmed/28615728 http://dx.doi.org/10.1038/s41598-017-03694-w |
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author | Chen, Kai He, Dahai Zhao, Hong |
author_facet | Chen, Kai He, Dahai Zhao, Hong |
author_sort | Chen, Kai |
collection | PubMed |
description | A logarithmic oscillator has been proposed to serve as a thermostat recently since it has a peculiar property of infinite heat capacity according to the virial theorem. In order to examine its feasibility in numerical simulations, a modified logarithmic potential has been applied in previous studies to eliminate the singularity at the origin. The role played by the modification has been elucidated in the present study. We argue that the virial theorem is practically violated in finite-time simulations of the modified log-oscillator illustrated by a linear dependence of kinetic temperature on energy. Furthermore, as far as a thermalized log-oscillator is concerned, our calculation based on the canonical ensemble average shows that the generalized equipartition theorem is broken if the temperature is higher than a critical temperature. Finally, we show that log-oscillators fail to serve as thermostats for their incapability of maintaining a nonequilibrium steady state even though their energy is appropriately assigned. |
format | Online Article Text |
id | pubmed-5471288 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-54712882017-06-19 Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat Chen, Kai He, Dahai Zhao, Hong Sci Rep Article A logarithmic oscillator has been proposed to serve as a thermostat recently since it has a peculiar property of infinite heat capacity according to the virial theorem. In order to examine its feasibility in numerical simulations, a modified logarithmic potential has been applied in previous studies to eliminate the singularity at the origin. The role played by the modification has been elucidated in the present study. We argue that the virial theorem is practically violated in finite-time simulations of the modified log-oscillator illustrated by a linear dependence of kinetic temperature on energy. Furthermore, as far as a thermalized log-oscillator is concerned, our calculation based on the canonical ensemble average shows that the generalized equipartition theorem is broken if the temperature is higher than a critical temperature. Finally, we show that log-oscillators fail to serve as thermostats for their incapability of maintaining a nonequilibrium steady state even though their energy is appropriately assigned. Nature Publishing Group UK 2017-06-14 /pmc/articles/PMC5471288/ /pubmed/28615728 http://dx.doi.org/10.1038/s41598-017-03694-w Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Chen, Kai He, Dahai Zhao, Hong Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat |
title | Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat |
title_full | Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat |
title_fullStr | Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat |
title_full_unstemmed | Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat |
title_short | Violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat |
title_sort | violation of the virial theorem and generalized equipartition theorem for logarithmic oscillators serving as a thermostat |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5471288/ https://www.ncbi.nlm.nih.gov/pubmed/28615728 http://dx.doi.org/10.1038/s41598-017-03694-w |
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