Interatomic potential for hydrocarbons on the basis of the modified embedded-atom method with bond order (MEAM-BO)
S Mun, AL Bowman, S Nouranian… - The Journal of …, 2017 - ACS Publications
In this paper, we develop a new modified embedded atom method (MEAM) potential that
includes the bond order (MEAM-BO) to describe the energetics of unsaturated hydrocarbons …
includes the bond order (MEAM-BO) to describe the energetics of unsaturated hydrocarbons …
Molecular dynamics simulation based size and rate dependent constitutive model of polystyrene thin films
Rate and size-dependent properties dominate the mechanical behavior of polymeric thin
films used in a variety of applications related to generation, transmission and storage of …
films used in a variety of applications related to generation, transmission and storage of …
Mineralization of CO2 in hydrated calcium Montmorillonite
W Yang, A Zaoui - Physica A: Statistical Mechanics and its Applications, 2016 - Elsevier
We perform here a theoretical study based on both Monte Carlo and Molecular dynamic
simulations in order to investigate CO 2 mineral carbonation in hydrated calcium …
simulations in order to investigate CO 2 mineral carbonation in hydrated calcium …
Reduced-order molecular-dynamics model for polystyrene by equivalent-structure coarse graining
A Srivastava, S Ghosh - Physical Review E—Statistical, Nonlinear, and Soft …, 2012 - APS
This paper develops a reduced-order equivalent-structure based model for polystyrene in a
rigid body molecular dynamics framework. In general, a coarse-grained model for polymers …
rigid body molecular dynamics framework. In general, a coarse-grained model for polymers …
Solvation of CO2 in Water: Effect of RuBP on CO2 Concentration in Bundle Sheath of C4 Plants
An understanding of the temperature-dependence of solubility of carbon dioxide (CO2) in
water is important for many industrial processes. Voluminous work has been done by both …
water is important for many industrial processes. Voluminous work has been done by both …