75 citations · 416 across the 18 of their papers we have counts for
16 papers · 1 filter
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…
Simple generic picture of toughness in solid polymer blends
Debashish Mukherji, Shubham Agarwal, Tiago Espinosa de Oliveira +2
Toughness of a brittle polymeric solid can be enhanced by blending another compatible and ductile polymer. While this common wisdom is generally valid, a generic pict…
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…
Computational Indentation in Highly Cross-linked Polymer Networks
Manoj Kumar Maurya, Céline Ruscher, Debashish Mukherji +1
Indentation is a common experimental technique to study the mechanics of polymeric materials. The main advantage of using indentation is because this provides a direct correlation…
Correlating thermodynamics, morphology, mechanics and thermal transport in PMMA-PLA blends
Debashish Mukherji, Tiago Espinosa de Oliveira, Celine Ruscher +1
Thermodynamics controls structure, function, stability and morphology of polymer blends. However, obtaining the precise information about their mixing thermodynamics is a challengi…
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…
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…
Elasticity and thermal transport of commodity plastics
Celine Ruscher, Joerg Rottler, Charlotte Boott +2
Applications of commodity polymers are often hindered by their low thermal conductivity. In these systems, going from the standard polymers dictated by weak van der Waals interacti…
Tuning morphology and thermal transport of asymmetric smart polymer blends by macromolecular engineering
Daniel Bruns, Tiago Espinosa de Oliveira, Joerg Rottler +1
A grand challenge in designing polymeric materials is to tune their properties by macromolecular engineering. In this context, one of the drawbacks that often limits broader applic…
Sequence transferable coarse-grained model of amphiphilic copolymer
Chathuranga C. De Silva, Porakrit Leophairatana, Takahiro Ohkuma +3
Polymer properties are inherently multi-scale in nature, where delicate local interaction details play a key role in describing their global conformational behavior. In this contex…
Depleted Depletion Drives Polymer Swelling in Poor Solvent Mixtures
Debashish Mukherji, Carlos M. Marques, Torsten Stuehn +1
Macromolecular solubility in solvent mixtures often exhibit striking and paradoxical nature. For example, when two well miscible poor solvents for a given polymer are mixed togethe…
IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids
Tiago E. de Oliveira, Paulo A. Netz, Kurt Kremer +2
We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann invers…
Why does high pressure destroy co-non-solvency of PNIPAm in aqueous methanol?
Tiago E. de Oliveira, Paulo A. Netz, Debashish Mukherji +1
It is well known that poly(N-isopropylacrylamide) (PNIPAm) exhibits an interesting, yet puzzling, phenomenon of co-non-solvency. Co-non-solvency occurs when two competing good solv…
Co-non-solvency: Mean-field polymer theory does not describe polymer collapse transition in a mixture of two competing good solvents
Debashish Mukherji, Carlos M. Marques, Torsten Stuehn +1
Smart polymers are a modern class of polymeric materials that often exhibit unpredictable behavior in mixtures of solvents. One such phenomenon is co-non-solvency. Co-non-solvency…
Unexpected crossover dynamics of single polymer in a corrugated tube
A. De Virgiliis, L. Kuban, J. Paturej +1
We present molecular dynamics study of a generic (coarse-grained) model for single-polymer diffusion confined in a corrugated cylinder. For a narrow tube, i.e., diameter of the cyl…