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Displaying 101 - 125 of 444

Parallel Prefetching for Canonical Ensemble Monte Carlo Simulations

August 25, 2020
Author(s)
Harold Wickes Hatch
In order to enable large-scale molecular simulations, algorithms must efficiently utilize multi-core processors that continue to increase in total core count over time with relatively stagnant clock speeds. Although parallelized molecular dynamics (MD)

The (R)Evolution of Refrigerants

July 2, 2020
Author(s)
Mark O. McLinden, Marcia L. Huber
As we enter the "fourth generation" of refrigerants, we consider the evolution of refrigerant molecules, the ever-changing constraints and regulations that have driven the need to consider new molecules, and the advancements in the tools and property

Compact 1.7 K Cryocooler for Superconducting Nanowire Single-Photon Detectors

June 18, 2020
Author(s)
Vincent Y. Kotsubo, Joel N. Ullom, Sae Woo Nam
State-of-the-art superconductor-based cryogenic detector systems are being installed at numerous research facilities worldwide and are achieving world-record sensitivities in a variety of applications. Implementation has been greatly facilitated by closed

Ion transport across solid-state ion channels perturbed by directed strain

April 28, 2020
Author(s)
Alexander Smolyanitsky, Alta Y. Fang, Andrei Kazakov, Eugene Paulechka
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS2. When the pore-containing membrane is subject to uniaxial tensile strains applied in

Uncertainty analysis of adsorption measurements using commercial gravimetric sorption analyzers with simultaneous density measurement based on a magnetic-suspension balance

April 27, 2020
Author(s)
Xiaoxian Yang, Reiner Kleinrahm, Mark O. McLinden, Markus Richter
A commercial gravimetric sorption analyzer, which is based on a magnetic-suspension balance, was significantly improved to reduce the uncertainty in adsorption measurements. In a previous paper, we investigated the force-transmission error (FTE) of the

Flat-Histogram Extrapolation as a Useful Tool in the Age of Big Data

April 13, 2020
Author(s)
Nathan Mahynski, Harold Hatch, Matthew Witman, David Sheen, Jeffrey R. Errington, Vincent K. Shen
Here we review recent work by the authors to revisit the concept of extrapolating thermodynamic properties of classical systems using statistical mechanical principles. Specifically, we discuss how the combination of these principles with biased sampling

An Entropy Scaling Demarcation of Gas- and Liquid-like Fluid Behaviors

April 1, 2020
Author(s)
Ian H. Bell, Guillaume Galliero, Stephanie Delage-Santacreu, Lorenzo Costigliola
In this work we propose a generic and simple definition of a line separating gas-like and liquid-like fluid behaviors in the supercritical region. We argue that this line is defined by the location of the minimum of the macroscopically scaled viscosity

Grand Canonical Inverse Design of Multicomponent Colloidal Crystals

February 19, 2020
Author(s)
Nathan Mahynski, Evan Pretti, Runfang Mao, Vincent K. Shen, Jeetain Mittal
Inverse design methods are powerful computational approaches for creating colloidal systems which self-assemble into a target morphology by reverse engineering the Hamiltonian of the system. Despite this, these optimization procedures tend to yield

Options for Low-GWP Refrigerants

November 6, 2019
Author(s)
Mark O. McLinden, Andrei F. Kazakov, J S. Brown, Riccardo Brignoli, Ian H. Bell, Piotr A. Domanski
We summarize a systematic examination of possible low-GWP (global warming potential) replacements for the HFC (hydrofluorocarbon) refrigerants currently used in small air-conditioning systems. The methodology identified the optimal thermodynamic parameters

Measurements and Modeling Thermophysical Properties of Lubricants

September 24, 2019
Author(s)
Marcia L. Huber
Slides for presentation at SAE E-34 Propulsion Lubricants Committee meeting that discuss project comprised of measurements and modeling to provide thermophysical properties of a lubricant that meets military specification MIL-PRF-23699

110th Anniversary: Properties of Imidazolium-based Ionic Liquids Bearing both Benzylic and n-Alkyl Substituents

September 4, 2019
Author(s)
Joe W. Magee, Shuai Qian, Kathryn E. O'Harra, Grayson P. Dennis, Richard D. Noble, Jason E. Bara, Alexia Finotello
Reports of imidazolium-based ionic liquids (ILs) with at least one benzylic substituent bound to the imidazolium cation is far less common than the ubiquitous 1-alkyl-3-methylimidazolium ILs ([Cnmim][X]). Yet, there is significant motivation to determining
Displaying 101 - 125 of 444
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