Ab initio determination of crystal stability of di-p-tolyl disulfide

Abstract With the rapid growth of energy demand and the depletion of existing energy resources, the new materials with superior performances, low costs and environmental friendliness for energy production and storage are explored. Di-p-tolyl disulfide (p-Tol2S2) is a typical lubricating material, wh...

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Autores principales:	Xuan Hao, Jinfeng Liu, Imran Ali, Hongyuan Luo, Yanqiang Han, Wenxin Hu, Jinyun Liu, Xiao He, Jinjin Li
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/938c613fe12f46a49b772e8481bf758a
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spelling	oai:doaj.org-article:938c613fe12f46a49b772e8481bf758a2021-12-02T14:25:32ZAb initio determination of crystal stability of di-p-tolyl disulfide10.1038/s41598-021-86519-12045-2322https://doaj.org/article/938c613fe12f46a49b772e8481bf758a2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86519-1https://doaj.org/toc/2045-2322Abstract With the rapid growth of energy demand and the depletion of existing energy resources, the new materials with superior performances, low costs and environmental friendliness for energy production and storage are explored. Di-p-tolyl disulfide (p-Tol2S2) is a typical lubricating material, which has been applied in the field of energy storage. The conformational properties and phase transformations of p-Tol2S2 have been studied by pioneers, but their polymorphs and the polymorphism induced crystal structure changes require further analysis. In this study, we perform the crystal structural screening, prediction and optimization of p-Tol2S2 crystal with quantum mechanical calculations, i.e., density functional theory (DFT) and second-order Møller–Plesset perturbation (MP2) methods. A series of crystal structures with different molecular arrangements are generated based on the crystal structure screening. As compared to long-established lattice energy calculation, we take an advantage of using more accurate technique, which is Gibbs free energy calculation. It considers the effects of entropy and temperature to predict the crystal structures and energy landscape. By comparing the Gibbs free energies between predicted and experimental structures, we found that phase α is the most stable structure for p-Tol2S2 crystal at ambient temperature and standard atmospheric pressure. Furthermore, we provide an efficient method to discriminate different polymorphs that are otherwise difficult to be identified based on the Raman/IR spectra. The proposed work enable us to evaluate the quality of various crystal polymorphs rapidly.Xuan HaoJinfeng LiuImran AliHongyuan LuoYanqiang HanWenxin HuJinyun LiuXiao HeJinjin LiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Xuan Hao Jinfeng Liu Imran Ali Hongyuan Luo Yanqiang Han Wenxin Hu Jinyun Liu Xiao He Jinjin Li Ab initio determination of crystal stability of di-p-tolyl disulfide
description	Abstract With the rapid growth of energy demand and the depletion of existing energy resources, the new materials with superior performances, low costs and environmental friendliness for energy production and storage are explored. Di-p-tolyl disulfide (p-Tol2S2) is a typical lubricating material, which has been applied in the field of energy storage. The conformational properties and phase transformations of p-Tol2S2 have been studied by pioneers, but their polymorphs and the polymorphism induced crystal structure changes require further analysis. In this study, we perform the crystal structural screening, prediction and optimization of p-Tol2S2 crystal with quantum mechanical calculations, i.e., density functional theory (DFT) and second-order Møller–Plesset perturbation (MP2) methods. A series of crystal structures with different molecular arrangements are generated based on the crystal structure screening. As compared to long-established lattice energy calculation, we take an advantage of using more accurate technique, which is Gibbs free energy calculation. It considers the effects of entropy and temperature to predict the crystal structures and energy landscape. By comparing the Gibbs free energies between predicted and experimental structures, we found that phase α is the most stable structure for p-Tol2S2 crystal at ambient temperature and standard atmospheric pressure. Furthermore, we provide an efficient method to discriminate different polymorphs that are otherwise difficult to be identified based on the Raman/IR spectra. The proposed work enable us to evaluate the quality of various crystal polymorphs rapidly.
format	article
author	Xuan Hao Jinfeng Liu Imran Ali Hongyuan Luo Yanqiang Han Wenxin Hu Jinyun Liu Xiao He Jinjin Li
author_facet	Xuan Hao Jinfeng Liu Imran Ali Hongyuan Luo Yanqiang Han Wenxin Hu Jinyun Liu Xiao He Jinjin Li
author_sort	Xuan Hao
title	Ab initio determination of crystal stability of di-p-tolyl disulfide
title_short	Ab initio determination of crystal stability of di-p-tolyl disulfide
title_full	Ab initio determination of crystal stability of di-p-tolyl disulfide
title_fullStr	Ab initio determination of crystal stability of di-p-tolyl disulfide
title_full_unstemmed	Ab initio determination of crystal stability of di-p-tolyl disulfide
title_sort	ab initio determination of crystal stability of di-p-tolyl disulfide
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/938c613fe12f46a49b772e8481bf758a
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Ab initio determination of crystal stability of di-p-tolyl disulfide

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