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Molecular simulations of intermediate and long alkanes adsorbed on graphite: Tuning of non-bond interactions

The interplay between the torsional potential energy and the scaling of the 1-4 van der Waals and Coulomb interactions determines the stiffness of flexible molecules. In this paper we demonstrate for the first time that the precise value of the nonbond scaling factor (SF)—often a value assumed witho... Full description

Main Author: Firlej, Lucyna
Contributors: Kuchta, Bogdan | Author
Roth, W. | Author
Wexler, Carlos | Author
Contained in: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods Berlin : Springer Vol. 17, No. 4 (2011), p. 811-816
Journal Title: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods
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Links: Volltext (dx.doi.org)
ISSN: 0948-5023
Additional Keywords: Alkanes on graphite
Long molecules on graphite
Molecular dynamics
OriginalPaper
Scaling of CHARMM parameters
Surface phase transitions
DOI: 10.1007/s00894-010-0770-0
Language: English
Physical Description: Online-Ressource
ID (e.g. DOI, URN): 10.1007/s00894-010-0770-0
s00894-010-0770-0
PPN (Catalogue-ID): SPR020503601
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520 |a The interplay between the torsional potential energy and the scaling of the 1-4 van der Waals and Coulomb interactions determines the stiffness of flexible molecules. In this paper we demonstrate for the first time that the precise value of the nonbond scaling factor (SF)—often a value assumed without justification—has a significant effect on the critical properties and mechanisms of systems undergoing a phase transition, and that, for accurate simulations, this scaling factor is highly dependent on the system under consideration. In particular, by analyzing the melting of n-alkanes (hexane C6, dodecane C12, tetracosane C24) on graphite, we show that the SF is not constant over varying alkane chain lengths when the structural correlated transformations are concerned. Instead, monotonic decrease of SF with the molecular length drives a cross-over between two distinct mechanisms for melting in such systems. In a broad sense we show that the choice for SF in any simulation containing adsorbed or correlated long molecules needs to be carefully considered. Figure Molecular Dynamics simulations are utilized to fine tune nonbond interaction scaling factors in systems of flexible adsorbed molecules. 
653 |a OriginalPaper 
653 |a Alkanes on graphite 
653 |a Long molecules on graphite 
653 |a Molecular dynamics 
653 |a Scaling of CHARMM parameters 
653 |a Surface phase transitions 
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700 1 |a Roth, W.  |e verfasserin  |4 aut 
700 1 |a Wexler, Carlos  |e verfasserin  |4 aut 
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