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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)
Ryo Akasaka, Yukihiru Higashi, Naoya Sakoda, Sho Fukuda, Eric W. Lemmon
The (p, rho, T) behavior of trifluoroethylene (HFO1123) was investigated with the isochoric method. A total of 87 (p, ρ, T) data were obtained along nine isochores (42, 98, 151, 197, 296, 493, 691, 790, and 888 kg · m−3) at temperatures from 300 K to 430 K
Vaccine temperature control failures represent a significant public and private healthcare cost. Vaccines damaged by excessive heat or freezing lose their effectiveness, putting public health at risk. Some vaccine administration programs recommend placing
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
Christopher Rzepa, Daniel Siderius, Harold Hatch, Vincent K. Shen, Rangarajan Srinivas, Jeetain Mittal
Vast numbers of unstudied hypothetical porous frameworks continue to spark interest in optimizing adsorption and catalytic processes Evaluating the use of such materials depends on the accessibility of thermodynamic metrics such as the free energy which
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
Nikolai Polikhronidi, Rabiyat Batyrova, Joe W. Magee, Ilmutdin Abdulagatov
As part of a continuing study of the critical and supercritical phenomena in the fluids and fluid mixtures, one-phase and two-phase isochoric heat capacities, densities and phase- transition temperatures of benzene were measured in the critical and
New experimental data for the thermal conductivity of cis-1,1,1,4,4,4-hexafluoro-2-butene (R1336mzz(Z)) are reported for vapor, liquid and supercritical states. These data were obtained with transient hot-wire apparatus over the temperature range from 192
Alex Smolyanitsky, Alta Y. Fang, Andrei F. 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
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