Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition.
Gay–Berne model
density scaling
glass transition
molecular anisotropy
molecular dynamics simulations
supercooled liquids
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
20 Apr 2022
20 Apr 2022
Historique:
received:
21
03
2022
revised:
15
04
2022
accepted:
17
04
2022
entrez:
14
5
2022
pubmed:
15
5
2022
medline:
18
5
2022
Statut:
epublish
Résumé
In this paper, we show that a simple anisotropic model of supercooled liquid properly reflects some density scaling properties observed for experimental data, contrary to many previous results obtained from isotropic models. We employ a well-known Gay-Berne model earlier parametrized to achieve a supercooling and glass transition at zero pressure to find the point of glass transition and explore volumetric and dynamic properties in the supercooled liquid state at elevated pressure. We focus on dynamic scaling properties of the anisotropic model of supercooled liquid to gain a better insight into the grounds for the density scaling idea that bears hallmarks of universality, as follows from plenty of experimental data collected near the glass transition for different dynamic quantities. As a result, the most appropriate values of the scaling exponent γ are established as invariants for a given anisotropy aspect ratio to successfully scale both the translational and rotational relaxation times considered as single variable functions of density
Identifiants
pubmed: 35562937
pii: ijms23094546
doi: 10.3390/ijms23094546
pmc: PMC9103086
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : National Science Center
ID : 2018/30/A/ST3/00323
Références
J Phys Chem B. 2008 Feb 7;112(5):1329-32
pubmed: 18186624
J Chem Phys. 2008 Nov 14;129(18):184508
pubmed: 19045415
Science. 1995 Mar 31;267(5206):1924-35
pubmed: 17770101
J Chem Phys. 2009 Jan 7;130(1):014508
pubmed: 19140623
Phys Rev Lett. 2008 Jan 11;100(1):015701
pubmed: 18232783
J Phys Chem Lett. 2013 Dec 19;4(24):4273-8
pubmed: 26296178
J Chem Phys. 2009 Jan 28;130(4):044901
pubmed: 19191407
Sci Rep. 2015 Dec 10;5:17782
pubmed: 26657017
Phys Rev E. 2020 Dec;102(6-1):062140
pubmed: 33466035
Phys Rev E Stat Nonlin Soft Matter Phys. 2010 Jul;82(1 Pt 1):013501
pubmed: 20866672
J Chem Phys. 2010 Oct 28;133(16):161101
pubmed: 21033768
J Chem Phys. 2019 Jan 7;150(1):014501
pubmed: 30621418
Phys Rev E. 2020 Jan;101(1-1):012613
pubmed: 32069552
J Phys Chem B. 2010 Sep 9;114(35):11544-51
pubmed: 20707360
Phys Rev A. 1991 Sep 15;44(6):3752-3764
pubmed: 9906392
Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Mar;63(3 Pt 1):031207
pubmed: 11308642
J Chem Phys. 2006 Sep 28;125(12):124508
pubmed: 17014192
J Chem Phys. 2009 Dec 21;131(23):234503
pubmed: 20025331
J Chem Phys. 2013 Mar 28;138(12):12A549
pubmed: 23556800
J Chem Phys. 2008 Nov 14;129(18):184507
pubmed: 19045414
Phys Rev E Stat Nonlin Soft Matter Phys. 2012 Sep;86(3 Pt 1):031501
pubmed: 23030917
Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Oct;80(4 Pt 1):041502
pubmed: 19905311
Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Apr;83(4 Pt 1):041505
pubmed: 21599167
Sci Rep. 2017 Feb 09;7:42174
pubmed: 28181530
J Chem Phys. 2012 Feb 14;136(6):061102
pubmed: 22360162
Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Apr;67(4 Pt 1):041710
pubmed: 12786380
Phys Rev Lett. 1994 Sep 5;73(10):1376-1379
pubmed: 10056777
Phys Rev Lett. 2010 Oct 8;105(15):157801
pubmed: 21230939
J Chem Phys. 2017 Jun 7;146(21):214501
pubmed: 28595416
J Chem Phys. 2016 Dec 21;145(23):234904
pubmed: 27984865
J Chem Phys. 2019 Nov 7;151(17):174501
pubmed: 31703521
Soft Matter. 2020 May 21;16(19):4625-4631
pubmed: 32369083
J Phys Condens Matter. 2017 Apr 5;29(13):135101
pubmed: 28102828
J Phys Chem B. 2009 May 28;113(21):7419-22
pubmed: 19413280
Phys Rev Lett. 2019 Feb 8;122(5):055501
pubmed: 30822033
J Chem Phys. 2009 Dec 21;131(23):234504
pubmed: 20025332
Phys Rev Lett. 2019 Nov 1;123(18):189601
pubmed: 31763906