Molecular Dynamics Simulation of Poly(p-xylylene): Bulk Phase and a Single Molecule

Autor:	Igor Yu. Gotlib, Elena M. Piotrovskaya, Simon W. de Leeuw
Rok vydání:	2007
Předmět:	Molecular dynamics General Energy Chemical physics Computational chemistry Chemistry Phase (matter) Molecule Physical and Theoretical Chemistry Xylylene Surfaces Coatings and Films Electronic Optical and Magnetic Materials
Zdroj:	The Journal of Physical Chemistry C. 111:6613-6620
ISSN:	1932-7455 1932-7447
Popis:	The bulk phase of poly(p-xylylene) (PPX) at 295−595 K and isolated PPX chains at 195−995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics have been studied. Transitions observed when heating the model systems have been examined. It has been found that the simple model potential allows us to reproduce satisfactorily a number of experimental characteristics of PPX at relatively high temperatures when experiment shows formation of conformationally disordered phases.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::de1a6ea85eb257183e1fb2e7bcfcb90e https://doi.org/10.1021/jp0662348 Zobrazit plný text záznamu