72 citations · 277 across the 12 of their papers we have counts for
13 papers
Empty liquid state and re-entrant phase behavior of the patchy colloids confined in the porous media
Taras Hvozd, Yurij V. Kalyuzhnyi, Vojko Vlachy +1
Patchy colloidal model with three and four equivalent patches, confined in the attractive random porous media, undergo re-entrant gas-liquid phase separation with the possibility f…
Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE)
Matthew W. Thompson, Justin B. Gilmer, Ray A. Matsumoto +6
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations…
Formalizing Atom-typing and the Dissemination of Force Fields with Foyer
Christoph Klein, Andrew Z. Summers, Matthew W. Thompson +5
A key component to enhancing reproducibility in the molecular simulation community is reducing ambiguity in the parameterization of molecular models. Ambiguity in molecular models…
Interfacial Ionic Liquids: Connecting Static and Dynamic Structures
Ahmet Uysal, Hua Zhou, Guang Feng +8
It is well-known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e., with alternating cation- and anion-rich layers, at electrified…
Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing
William R. French, Amulya K. Pervaje, Andrew P. Santos +2
We perform a large-scale statistical analysis (> 2000 independent simulations) of the elongation and rupture of gold nanowires, probing the validity and scope of the recently propo…
Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions
William R. French, Christopher R. Iacovella, Ivan Rungger +3
We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Au-b…