Developing a Transferable Coarse-Grained Model for the Prediction of Thermodynamic, Structural, and Mechanical Properties of Polyimides at Different Thermodynamic State Points.
J Chem Inf Model
; 59(5): 2009-2025, 2019 05 28.
Article
em En
| MEDLINE
| ID: mdl-30920827
ABSTRACT
In the present work, we develop a coarse-grained (CG) model for polyimide (PI) at 800 K and 1 atm by applying iterative Boltzmann inversion (IBI) and the density correction method to derive the bonded and nonbonded interaction potentials. Although the CG force field is built at a single thermodynamic state point without any temperature correction, the CG model possesses a rather favorable temperature transferability in a wide temperature range of 300-800 K at P = 1 atm and a good pressure transferability to some extent in a certain pressure range from 0.1 to 30 MPa. In addition to the local conformation and local packing distribution functions, the thermodynamic properties such as the glass transition temperature and the coefficient of linear thermal expansion are predicted correctly by the CG model, and the isothermal compressibility coefficients calculated from both atomic and CG models are on the same order of magnitude. Additionally, the stress-strain behavior under compression or tension of the CG model shows a qualitative agreement with the atomistic results, and the corresponding values of the elastic modulus of the CG model at different temperatures roughly match with those of the atomistic model.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Polímeros
/
Fenômenos Mecânicos
/
Imidas
Tipo de estudo:
Prognostic_studies
/
Qualitative_research
/
Risk_factors_studies
Idioma:
En
Revista:
J Chem Inf Model
Assunto da revista:
INFORMATICA MEDICA
/
QUIMICA
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
China