3 papers
cond-mat.soft2022
Heat Conduction in Polymer Chains: Effect of Substrate on the Thermal Conductance
Mohammadhasan Dinpajooh, Abraham Nitzan
In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change he…
cond-mat.soft2019
Composition and Resolution Dependence of Effective Coarse-Graining Potentials in Multi-Resolution Simulations
Mohammadhasan Dinpajooh, Marina G. Guenza
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptio…
cond-mat.soft2018
Coarse-Graining Simulation Approaches for Polymer Melts: Range of Potential and Computational Efficiency
Mohammadhasan Dinpajooh, Marina G. Guenza
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi C…