Publications

Displaying 1 - 25 of 94

Comparison of Friction Parametrization from Dynamics and Material Properties for a Coarse-Grained Polymer Melt

July 31, 2023

Author(s)

Lilian Johnson, Frederick R. Phelan Jr.

In this work, we extend an approach to coarse-grained (CG) modeling for polymer melts in which the conservative potential is parametrized using the iterative Boltzmann inversion (IBI) method and the accelerated dynamics inherent to IBI are corrected using

Coarse-grain models of polymer melts: Tools and methods for preserving structure and dynamics

June 27, 2022

Author(s)

Frederick R. Phelan Jr., Lilian Johnson

We are developing software and data tools which parametrize coarse-grained force-fields in a systematic way while preserving the chemistry, thermodynamics, and dynamics of the underlying atomistic system. Our approach is based on statistical thermodynamics

Analysis of the Mechanism for Chaotic Mixing in Oscillatory Flow Microfluidic Devices

October 12, 2021

Author(s)

Frederick R. Phelan Jr., N R. Hughes, Jai A. Pathak

Flow in a cross channel mixer has been explored as a model system for mixing fluids in microfluidic devices using oscillatory flow boundary conditions, via numerical simulation of the unsteady Navier-Stokes equations. Calculations for purely oscillatory

Simulation of Droplet Deformation at Supercritical Capillary Numbers Using a Lattice Boltzmann Method

October 12, 2021

Author(s)

Frederick R. Phelan Jr., Nicos Martys, Charles C. Han

Lattice Boltzmann simulations have been carried out for two-phase systems in homogeneous shear flow at supercritical Capillary numbers and a viscosity ratio of unity. The simulations predict a three-stage mechanism for drop breakup. In the first stage, the

Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization

February 24, 2021

Author(s)

Lilian Johnson, Frederick R. Phelan Jr.

Coarse-grained (CG) models of polymers involve grouping many atoms in an all-atom (AA) representation into single sites to reduce computational effort yet retain the hierarchy of length and time scales inherent to macromolecules. Parameterization of such

Solvation Free Energy of Self-Assembled Complexes: Using Molecular Dynamics to Understand the Separation of ssDNA-Wrapped Single-Walled Carbon Nanotubes

June 4, 2020

Author(s)

Kevin R. Hinkle, Frederick R. Phelan Jr.

Molecular dynamics simulations were used to characterize the self-assembly of single-stranded DNA (ssDNA) on a (6,5) single-walled carbon nanotube (SWCNT) in aqueous solution for the purpose of gaining an improved theoretical understanding of separation

Integration of Atomistic Simulation with Experiment using Time?Temperature Superposition for a Cross-linked Epoxy Network

March 19, 2020

Author(s)

Ketan S. Khare, Frederick R. Phelan Jr.

For glass-forming polymers, direct quantitative comparison of atomistically detailed molecular dynamics simulations with thermomechanical experiments is hindered by the vast mismatch between the accessible timescales. Recently, we demonstrated the

Specific Volume-Cooling Rate Analysis: Glass Transition of Cross-linked Epoxy in Atomistic Simulation

November 8, 2019

Author(s)

Ketan S. Khare, Frederick R. Phelan Jr.

This is a technical video that animates a Figure in a previously published manuscript. Hence, only requires notation. Published manuscript: https://pubs.acs.org/doi/10.1021/acs.macromol.7b01303 . It enhances the presentation of the key result (Figure 3 of

Energy Renormalization for Coarse-Graining Polymers Having Different Segmental Structures

April 19, 2019

Author(s)

Jack F. Douglas, Wenjie Xia, Nitin K. Hansoge, Wen-Sheng Xu, Sinan Keten, Frederick R. Phelan Jr.

We apply the recently developed energy renormalization (ER) method to coarse-graining representative polymer melts having a relatively low, intermediate and high degree of glass fragility, i.e., polybutadiene, polystyrene, and polycarbonate, respectively

Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity

May 10, 2018

Author(s)

Jake Song, David D. Hsu, Kenneth R. Shull, Frederick R. Phelan Jr., Jack F. Douglas, Wenjie Xia, Sinan Keten

Developing time and temperature transferable coarse-grained (CG) models is essential for the computational prediction and design of polymeric glass-forming materials, but this goal has remained elusive. The dynamics of CG models are often greatly altered

Energy Renormalization to Coarse-Graining of the Dynamics of a Model Glass-Forming Liquid

February 5, 2018

Author(s)

Wenjie Xia, Jake Song, Nitin Hansoge, Frederick R. Phelan Jr., Sinan Keten, Jack F. Douglas

Soft condensed matters characteristically exhibit a strong temperature dependence of relaxation properties due to glass formation, but currently no effective temperature transferable coarse- graining method exists that allows for the prediction of their

Quantitative Comparison of Atomistic Simulations with Experiment for a Cross-Linked Epoxy: A Specific Volume  Cooling-Rate Analysis Epoxy

January 8, 2018

Author(s)

Ketan S. Khare, Frederick R. Phelan Jr.

Cross-linked epoxy thermosets, like all glass-forming viscoelastic materials, show both a temperature and rate dependence in their thermo-mechanical properties. However, accounting for rate effects on these properties using molecular dynamics (MD)

Solvation of carbon nanoparticles in water/alcohol mixtures: Using molecular simulation to probe energetics, structure, and dynamics

September 20, 2017

Author(s)

Kevin R. Hinkle, Frederick R. Phelan Jr.

Molecular dynamics simulations were used to examine the solvation behavior of carbon nanoparticles in a range of water/alcohol solvent compositions. Results indicate that the alcohols assume the role of pseudo-surfactants by shielding the nanotube from the

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