2006 journal article

Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials

JOURNAL OF CHEMICAL PHYSICS, 124(7).

By: . Silbermann*, S. Klapp*, M. Schoen*, N. Chennamsetty n, H. Bock n & K. Gubbins n

TL;DR: This paper investigates ways to extract from equilibrium molecular-dynamics simulations of a fully atomistic model of binary mixtures of water and ethanol effective, pairwise additive potentials suitable to describe the interactions between coarse-grained molecules in corresponding mesoscale dissipative particle-dynamic simulations. (via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2005 journal article

Coarse-grained potentials from Widom's particle insertion method

MOLECULAR PHYSICS, 103(21-23), 3185–3193.

By: N. Chennamsetty*, H. Bock* & K. Gubbins*

UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
16. Peace, Justice and Strong Institutions (OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2005 journal article

Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide

JOURNAL OF CHEMICAL PHYSICS, 122(9).

By: N. Chennamsetty n, H. Bock n, L. Scanu n, F. Siperstein n & K. Gubbins n

TL;DR: The impact of alcohol additives on the self-assembly of surfactants in supercritical carbon dioxide is investigated using lattice Monte Carlo simulations, observing that all studied (model) alcohols reduce the critical micelle concentration and short-chain alcohols act as cosurfactants, directly influencing the properties of the aggregates. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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