Calculation of specific heat of polymers using molecular dynamics simulations

POLYMER

卷:167

Article

Bhowmik, Rahul^1,2,3  Sihn, Sangwook^1,4  Varshney, Vikas^1,3  Roy, Ajit K.¹  Vernon, Jonathan P.¹ 

[1] Air Force Res Lab, Wright Patterson AFB, OH 45433 USA

[2] Polaron Analyt, 4031 Colonel Glenn Highway, Beavercreek, OH 45431 USA

[3] Universal Technol Corp, 1270 N Fairfield Rd, Dayton, OH 45432 USA

[4] Univ Dayton, Res Inst, Struct Mat Div, Dayton, OH 45469 USA

关键词: Specific heat;    Molecular dynamics simulations;    Polymers;   

DOI  :  10.1016/j.polymer.2019.02.013

来源: Elsevier

【 摘 要 】

Precise evaluation of the heat capacity at constant pressure (C-p) of polymers during rapid heating and cooling is required to predict and optimize the performance of polymer products after laser-assisted manufacturing processes. However, currently available experimental methods are not capable of determining C-p at rapid temperature fluctuations. Molecular Dynamics (MD) simulations could be useful to evaluate C-p under such conditions. In order to determine the efficacy of MD simulation, C-p at the room temperature of various well-studied polymers (polyethylene, polyethylene terephthalate, polypropylene, polystyrene, polyvinyl chloride, and polytetrafluoroethylene) were computed with the MD simulations using General Amber Force Field (GAFF) potentials. The simulated C-p values for these polymers were found to be higher than experimental values. Possible reasons for the disparity in C-p values are discussed, and suggestions for extracting accurate C-p values are provided.

【 授权许可】

Free