118 citations · 374 across the 12 of their papers we have counts for
12 papers
Generalized entropy theory of glass-formation in fully flexible polymer melts
Wen-Sheng Xu, Jack F. Douglas, Karl F. Freed
The generalized entropy theory (GET) offers many insights into how molecular parameters influence polymer glass-formation. Given the fact that chain rigidity often plays a critical…
Rapid calculation of side chain packing and free energy with applications to protein molecular dynamics
John M. Jumper, Karl F. Freed, Tobin R. Sosnick
To address the large gap between time scales that can be easily reached by molecular simulations and those required to understand protein dynamics, we propose a rapid self-consiste…
Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bonds
Wen-Sheng Xu, Karl F. Freed
The lattice cluster theory (LCT) for strongly interacting, self-assembling telechelic polymers provides a theoretical tool that enables establishing the connections between importa…
Lattice model of linear telechelic polymer melts. II. Influence of chain stiffness on basic thermodynamic properties
Wen-Sheng Xu, Karl F. Freed
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in paper I, is applied to examine the influence of chain stiffness on the average degree of sel…
Lattice model of linear telechelic polymer melts. I. Inclusion of chain semiflexibility in the lattice cluster theory
Wen-Sheng Xu, Karl F. Freed
The lattice cluster theory (LCT) for the thermodynamics of polymer systems has recently been reformulated to treat strongly interacting self-assembling polymers composed of fully f…
Polymer Glass-Formation in Variable Dimension
Wen-Sheng Xu, Jack F. Douglas, Karl F. Freed
We explore the nature of glass-formation in variable spatial dimensionality () based on the generalized entropy theory, a synthesis of the Adam-Gibbs model with direct computati…
Generalized Entropy Theory of Glass Formation in Polymer Melts with Specific Interactions
Wen-Sheng Xu, Karl F. Freed
Chemical structure has been long recognized to greatly influence polymer glass formation, but a general molecular theory that predicts how chemical structure determines the propert…
Influence of Cohesive Energy and Chain Stiffness on Polymer Glass Formation
Wen-Sheng Xu, Karl F. Freed
The generalized entropy theory is applied to assess the joint influence of the microscopic cohesive energy and chain stiffness on glass formation in polymer melts using a minimal m…
Lattice cluster theory for polymer melts with specific interactions
Wen-Sheng Xu, Karl F. Freed
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory…
Thermodynamic scaling of dynamics in polymer melts: Predictions from the generalized entropy theory
Wen-Sheng Xu, Karl F. Freed
Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be des…
Plasticization and antiplasticization of polymer melts diluted by low molar mass species
Evgeny B. Stukalin, Jack F. Douglas, Karl F. Freed
An analysis of glass formation for polymer melts that are diluted by structured molecular additives is derived by using the generalized entropy theory, which involves a combination…
Theory for the nonequilibrium dynamics of flexible chain molecules: relaxation to equilibrium of pentadecane from an all-trans conformation
Wilfred H. Tang, Konstantin S. Kostov, Karl F. Freed
We extend to nonequilibrium processes our recent theory for the long time dynamics of flexible chain molecules. While the previous theory describes the equilibrium motions for any…