69 citations · 144 across the 6 of their papers we have counts for
10 papers
Stabilizing helicity of polypeptide in aqueous urea: Dipole orientation or hydrogen bonding?
Luis A. Baptista, Yani Zhao, Kurt Kremer +2
Urea denatures proteins due to its strong tendency to dehydrate the first solvation shell via urea-residue preferential binding. However, even after extensive experimental and comp…
Comparison of all atom and united atom models for thermal transport calculations of amorphous polyethylene
James Wu, Debashish Mukherji
Polymer simulations routinely employ models with different molecular resolutions. United atom (UA) models are one such example, where groups of certain atoms in a molecule are clus…
Comparing simulated specific heat of liquid polymers and oligomers to experiments
Hongyu Gao, Tobias P. W. Menzel, Martin H. Mueser +1
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular sim…
Tuning thermal transport in highly cross-linked polymers by bond induced void engineering
Debashish Mukherji, Manjesh Kumar Singh
Tuning the heat flow is fundamentally important for the design of advanced functional materials. Here, polymers are of particular importance because they provide different pathways…
Reduced thermal conductivity in molecular forests
Aashish Bhardwaj, A. Srikantha Phani, Alireza Nojeh +1
Heat propagation in quasi-one dimensional materials (Q1DMs) often appears paradoxical. While an isolated Q1DM, such as a nanowire, carbon nanotube, or polymer, can exhibit a high t…
Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water-Ethanol and Water-Urea Mixtures?
Yani Zhao, Manjesh K. Singh, Kurt Kremer +2
The solvent quality determines the collapsed or the expanded state of a polymer. For example, a polymer dissolved in a poor solvent collapses, whereas in a good solvent it opens up…