Calculation of specific heat of polymers using molecular dynamics simulations
| Autor: | Vikas Varshney, Ajit K. Roy, Rahul Bhowmik, Jonathan P. Vernon, Sangwook Sihn |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Polypropylene Materials science Polymers and Plastics Organic Chemistry Thermodynamics 02 engineering and technology Polymer Polyethylene 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Heat capacity 0104 chemical sciences chemistry.chemical_compound Molecular dynamics Polyvinyl chloride chemistry Materials Chemistry Polyethylene terephthalate Polystyrene 0210 nano-technology |
| Zdroj: | Polymer. 167:176-181 |
| ISSN: | 0032-3861 |
| DOI: | 10.1016/j.polymer.2019.02.013 |
| Popis: | Precise evaluation of the heat capacity at constant pressure (Cp) 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 Cp at rapid temperature fluctuations. Molecular Dynamics (MD) simulations could be useful to evaluate Cp under such conditions. In order to determine the efficacy of MD simulation, Cp 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 Cp values for these polymers were found to be higher than experimental values. Possible reasons for the disparity in Cp values are discussed, and suggestions for extracting accurate Cp values are provided. |
| Databáze: | OpenAIRE |
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