Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer–Nanoparticle Hybrid Systems
Molecular modeling and simulations have emerged as effective and indispensable tools to
characterize polymeric systems. They provide fundamental and essential insights to design …
characterize polymeric systems. They provide fundamental and essential insights to design …
The impact of resolution upon entropy and information in coarse-grained models
By eliminating unnecessary degrees of freedom, coarse-grained (CG) models tremendously
facilitate numerical calculations and theoretical analyses of complex phenomena. However …
facilitate numerical calculations and theoretical analyses of complex phenomena. However …
Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids
NJH Dunn, WG Noid - The Journal of chemical physics, 2015 - pubs.aip.org
The present work investigates the capability of bottom-up coarse-graining (CG) methods for
accurately modeling both structural and thermodynamic properties of all-atom (AA) models …
accurately modeling both structural and thermodynamic properties of all-atom (AA) models …
A multiscale approach to model hydrogen bonding: The case of polyamide
We present a simple multiscale model for polymer chains in which it is possible to selectively
remove degrees of freedom. The model integrates all-atom and coarse-grained potentials in …
remove degrees of freedom. The model integrates all-atom and coarse-grained potentials in …
[HTML][HTML] Dual approach for effective potentials that accurately model structure and energetics
KM Lebold, WG Noid - The Journal of chemical physics, 2019 - pubs.aip.org
Because they eliminate unnecessary degrees of freedom, coarse-grained (CG) models
enable studies of phenomena that are intractable with more detailed models. For the same …
enable studies of phenomena that are intractable with more detailed models. For the same …
SAFT-γ Force Field for the simulation of molecular fluids. 5. Hetero-group coarse-grained models of linear alkanes and the importance of intramolecular interactions
S Rahman, O Lobanova… - The Journal of …, 2018 - ACS Publications
The SAFT-γ Mie group-contribution equation of state [Papaioannou J. Chem. Phys. 2014,
140, 054107] is used to develop a transferable coarse-grained (CG) force-field suitable for …
140, 054107] is used to develop a transferable coarse-grained (CG) force-field suitable for …
Equilibrium phase behavior and maximally random jammed state of truncated tetrahedra
Numerous recent investigations have been devoted to the determination of the equilibrium
phase behavior and packing characteristics of hard nonspherical particles, including …
phase behavior and packing characteristics of hard nonspherical particles, including …
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ γ Mie Equation of State
A framework to self‐consistently combine a classical equation of state (EoS) and a
molecular force field to model polymers and polymer mixtures is presented. The statistical …
molecular force field to model polymers and polymer mixtures is presented. The statistical …
Temperature-dependent implicit-solvent model of polyethylene glycol in aqueous solution
A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide
(PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in …
(PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in …
Effect of chain length on the partition properties of poly (ethylene oxide): comparison between MARTINI coarse-grained and atomistic models
The MARTINI coarse-grained beads are parameterized to match the partition coefficients of
several organic molecules in different solvents. Here, we test the method when modeling the …
several organic molecules in different solvents. Here, we test the method when modeling the …