Associative thickeners for waterborne paints: Structure, characterization, rheology, and modeling
RG Larson, AK Van Dyk, T Chatterjee… - Progress in Polymer …, 2022 - Elsevier
Architectural coatings/paints play a very important role in our world, making our houses and
workplaces beautiful, comfortable, and energy-efficient. Polymeric components of coating …
workplaces beautiful, comfortable, and energy-efficient. Polymeric components of coating …
Multiscale modeling in smart cities: A survey on applications, current trends, and challenges
A smart city model views the city as a complex adaptive system consisting of services,
resources, and citizens that learn through interaction and change in both the spatial and …
resources, and citizens that learn through interaction and change in both the spatial and …
Understanding and modeling polymers: The challenge of multiple scales
F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …
macromolecule involves a multitude of scales, and cooperative processes in polymer …
Structure–mechanics relation of natural rubber: insights from molecular dynamics simulations
Attributed to its strain-induced crystallization (SIC), natural rubber (NR) exhibits more
excellent mechanical properties compared to other elastomeric materials and has been …
excellent mechanical properties compared to other elastomeric materials and has been …
[HTML][HTML] Integration of machine learning and coarse-grained molecular simulations for polymer materials: physical understandings and molecular design
In recent years, the synthesis of monomer sequence-defined polymers has expanded into
broad-spectrum applications in biomedical, chemical, and materials science fields. Pursuing …
broad-spectrum applications in biomedical, chemical, and materials science fields. Pursuing …
Predicting young's modulus of linear polyurethane and polyurethane–polyurea elastomers: bridging length scales with physicochemical modeling and machine …
Predicting the properties of complex polymeric materials based on monomer chemistry
requires modeling physical interactions that bridge molecular, interchain, microstructure …
requires modeling physical interactions that bridge molecular, interchain, microstructure …
[HTML][HTML] A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer
This work presents a framework governing the development of an efficient, accurate, and
transferable coarse-grained (CG) model of a polyether material. The framework combines …
transferable coarse-grained (CG) model of a polyether material. The framework combines …
Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles
HTL Nguyen, DM Huang - The Journal of Chemical Physics, 2022 - pubs.aip.org
We derive a systematic and general method for parameterizing coarse-grained molecular
models consisting of anisotropic particles from fine-grained (eg, all-atom) models for …
models consisting of anisotropic particles from fine-grained (eg, all-atom) models for …
Molecular modeling of the interface of an egg yolk protein-based emulsion
Many food emulsions are stabilized by functional egg yolk biomolecules, which act as
surfactants at the oil/water interface. Detailed experimental studies on egg yolk emulsifying …
surfactants at the oil/water interface. Detailed experimental studies on egg yolk emulsifying …
Effects of coarse-graining on molecular simulation of craze formation in polymer glass
Crazing precedes the crack propagation in polymer glass and greatly increases the fracture
toughness. We perform molecular dynamics simulations to study craze formation in glassy …
toughness. We perform molecular dynamics simulations to study craze formation in glassy …