Predicting the mechanical properties of organic semiconductors using coarse-grained molecular dynamics simulations

SE Root, S Savagatrup, CJ Pais, G Arya… - Macromolecules, 2016 - ACS Publications
The ability to predict the mechanical properties of organic semiconductors is of critical
importance for roll-to-roll production and thermomechanical reliability of organic electronic …

A neural network constitutive model for hyperelasticity based on molecular dynamics simulations

I Chung, S Im, M Cho - International Journal for Numerical …, 2021 - Wiley Online Library
Numerical analysis of the hyperelastic behavior of polymer materials has drawn significant
interest from within the field of mechanical engineering. Currently, hyperelastic models …

A multiscale multisurface constitutive model for the thermo-plastic behavior of polyethylene

N Vu-Bac, PMA Areias, T Rabczuk - Polymer, 2016 - Elsevier
We present a multiscale model bridging length and time scales from molecular to continuum
levels with the objective of predicting the yield behavior of amorphous glassy polyethylene …

Thickness-dependent mechanical failure in thin films of glassy polymer bidisperse blends

T Zhang, RA Riggleman - Macromolecules, 2021 - ACS Publications
Although many studies have analyzed the various properties of glassy polymer thin films, the
failure mode and nonlinear mechanical response have only recently received attention. Due …

Group contribution coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT-γ force field

G Jiménez-Serratos, C Herdes, AJ Haslam… - …, 2017 - ACS Publications
A coarse-grained (CG) model for atactic polystyrene is presented and studied with classical
molecular-dynamics simulations. The interactions between the CG segments are described …

Failure and mechanical properties of glassy diblock copolymer thin films

T Zhang, N Wang, RA Riggleman - Macromolecules, 2022 - ACS Publications
Block copolymer self-assembly is affected by nanoscale confinement, which has long been
known to affect interchain entanglements and dynamics of polymers. While most previous …

Programmed shape-dependence of shape memory effect of oriented polystyrene: A molecular dynamics study

J Moon, J Choi, M Cho - Polymer, 2016 - Elsevier
Oriented polystyrene (PS) has attracted attention due to its capability of sequential self-
folding behaviors by infrared (IR) light heating. It has been seen that temporal changes of …

Atomistic investigation of material deformation behavior of polystyrene in nanoimprint lithography

J Odujole, S Desai - Surfaces, 2020 - mdpi.com
This research investigates deformation behavior of polystyrene (PS) as a thermoplastic
resist material for the thermal nanoimprint lithography (T-NIL) process. Molecular dynamics …

A strain energy density potential for non-crystalline solids using molecular interactions

R Kumar, P Mahata - Mechanics of Solids, 2023 - Springer
Non-crystalline solids have important applications in engineering and science. To predict
the stress-strain behaviour of these materials, this work constructs an efficient strain energy …

[PDF][PDF] Multiscale modeling of the fracture behavior of glassy polymers across the atomistic and continuum scale

W Zhao - 2023 - opus4.kobv.de
Polymer materials started to play an important role in engineering applications in the last
century. Simultaneously, polymer science has been established and further developed …