<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sharma, Pragati</style></author><author><style face="normal" font="default" size="100%">Roy, Sudip</style></author><author><style face="normal" font="default" size="100%">Karimi-Varzaneh, Hossein Ali</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Validation of force fields of rubber through glass-transition temperature calculation by microsecond atomic-scale molecular dynamics simulation</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2016</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">7</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">120</style></volume><pages><style face="normal" font="default" size="100%">1367-1379</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Microsecond atomic-scale molecular dynamics simulation has been employed to calculate the glass-transition temperature (T-g) of cis- and trans-1,4-polybutadiene (PB) and 1,4-polyisoprene (PI). Both all-atomistic and united-atom models have been simulated using force fields, already available in literature. The accuracy of these decade old force fields has been tested by comparing calculated glass-transition temperatures to the corresponding experimental values. T-g depicts the phase transition in elastomers and substantially affects various physical properties of polymers, and hence the reproducibility of T-g becomes very crucial from a thermodynamic point of view. Such validation using T-g also evaluates the ability of these force fields to be used for advanced materials like rubber nanocomposites, where T-g is greatly affected by the presence of fillers. We have calculated T-g for a total of eight systems, featuring all-atom and united-atom models of cis- and trans-PI and-PB, which are the major constituents of natural and synthetic rubber. Tuning and refinement of the force fields has also been done using quantum-chemical calculations to obtain desirable density and T-g. Thus, a set of properly validated force fields, capable of reproducing various macroscopic properties of rubber, has been provided. A novel polymer equilibration protocol, involving potential energy convergence as the equilibration criterion, has been proposed. We demonstrate that not only macroscopic polymer properties like density, thermal expansion coefficient, and T-g but also local structural characteristics like end-to-end distance (R) and radius of gyration (R-g) and mechanical properties like bulk modulus have also been equilibrated using our strategy. Complete decay of end-to-end vector autocorrelation function with time also supports proper equilibration using our strategy.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">7</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">3.187</style></custom4></record></records></xml>