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Finite temperature disordered solid solutions and magnetic materials are dicult to study directly using rst principles calculations, due to the large unit cells and many independent samples required. In this work, we develop a combined cluster expansion
Reiner Kleinrahm, Xiaoxian Yang, Mark McLinden, Markus Richter
Here we present an analysis of the force-transmission error for a commercial gravimetric sorption analyzer that applies equally to single-sinker densimeters. Gravimetric sorption analyzers are commonly used for the investigation of gas adsorption on porous
Patrick Rourke, Christof Gaiser, Roberto M. Gavioso, Michael R. Moldover, Laurent Pitre, Robin Underwood
The principles and techniques of primary refractive-index gas thermometry (RIGT) are reviewed. Absolute primary RIGT using microwave measurements of helium-filled quasi-spherical resonators has been implemented at the temperatures of the triple points of
Patrick F. Egan, Jack Stone, Julia K. Scherschligt, Allan Harvey
Laser refractometers are approaching accuracy levels where gas pressures in the range 1 Pa p 1 MPa inferred by measurements of gas refractivity at known temperature will be competitive with the best existing pressure standards and sensors. Here, we
Tiara A. Maula, Harold Hatch, Vincent K. Shen, Rangarajan Srinivas, Jeetain Mittal
Molecular building blocks which self-assemble into large ordered porous networks have been long sought-after, and have led to the development of metal organic frameworks and covalent organic frameworks. However, despite the great potential possessed by
K.A. Tasidou, Ch. D. Chliatzou, Marc J. Assael, K.D. Antoniadis, Sofia K. Mylona, Marcia L. Huber, William A. Wakeham
In 1988, reference correlations for the viscosity of a selection of molten inorganic salts were proposed by Janz and have been used extensively. During the last 31 years, many additional measurements have been published. In a very recent paper, new
Arno D. Laesecke, Clemens Junker, Damian S. Lauria
The viscosities of three pentaerythritol tetraalkanoate ester base oils and one fully formulated lubricant were measured with an oscillating piston viscometer in the combined temperature range from 275 K to 450 K with pressures to 137 MPa. The alkanoates
This is an update to an existing table in the CRC Handbook of Chemistry and Physics, updating to the latest IAPWS recommendation for thermodynamic properties of supercooled water.
This work investigates the link between residual entropy and viscosity based on wide-ranging, highly accurate experimental ans simulation data. This link was originally postulated by Rosenfeld in 1977, and it is shown that this scaling results in an
We show that the backbone chains of bottlebrush polymer melts exhibit a hidden hyperuniform packing over a wide temperature range above glass transition temperature. These findings open a venue for a practical design of hyperuniform polymeric materials for
Stefan Herrig, Monika Thol, Allan H. Harvey, Eric Lemmon
An empirical fundamental equation of state is presented for heavy water (deuterium oxide, D2O). The equation is explicit in the reduced Helmholtz energy and allows the calculation of all thermodynamic properties over the whole fluid surface. It is valid
Alta Y. Fang, Kenneth Kroenlein, Demian Riccardi, Alexander Smolyanitsky
The ability to tune ionic permeation across nanoscale pores profoundly impacts diverse fields from nanofluidic computing to drug delivery. Here, we take advantage of complex formation between crown ethers and dissolved metal ions to demonstrate graphene
Alan Grossfield, Paul Patrone, Daniel R. Roe, Andrew J. Schultz, Daniel Siderius, Daniel M. Zuckerman
The quantitative assessment of uncertainty and sampling quality is essential in molecular simulation. Many systems of interest are highly complex, often at the edge of current computational capabilities. Modelers must therefore analyze and communicate
This paper presents new wide-ranging correlation for the thermal conductivity of ammonia based on critically evaluated experimental data. The correlation is designed to be used with a recently published equation of state that is valid from the triple point
Ch. D. Chliatzou, Marc J. Assael, K.D. Antoniadis, Marcia L. Huber, William A. Wakeham
The available experimental data for the thermal conductivity of the inorganic molten salts (KNO3, LiNO3, NaNO3, KBr, NaBr, RbBr, CsCl, KCl, LiCl, NaCl, RbCl, NaI, and RbI), have been critically examined with the intention of establishing thermal
We describe models for the viscosity, thermal conductivity, and surface tension for selected fluids implemented in version 10.0 of the NIST computer program REFPROP. These fluids do not presently have published reference fluid quality models in the open
Thermodynamic, conformational, and structure properties of bottlebrush polymer melts are investigated with molecular dynamics simulations and compared to linear, regular star and unknotted ring polymer melts to gauge the influence of polymer topology on
Richard A. Perkins, Marcia L. Huber, Marc J. Assael
New experimental data on the thermal conductivity 1,1,1,2,2,4,5,5,5-Nonafluoro-4- (trifluoromethyl)-3-pentanone (Novec 649, Novec 1230) are reported that allow the development of wide-range correlations. These new experimental data, covering a temperature
Marc J. Assael, A.E. Kalyva, S.A. Monogenidou, Marcia L. Huber, Richard A. Perkins, Daniel G. Friend, Eric F. May
In this paper reference values and reference correlations for the thermal conductivity and viscosity of pure fluids are presented. Reference values and correlations for the thermal conductivity and the viscosity of pure fluids provide thoroughly evaluated
This paper presents new wide-ranging correlations for the viscosity of ammonia based on critically evaluated experimental data. The correlation is designed to be used with a recently developed equation of state, and it is valid from the triple point to 725
Miran Mozetic, Alenka Vesel, Gregor Primc, J. Bauer, A. Eder, G. H. S. Schmid, David Ruzic, Zeeshan Ahmed, Daniel Barker, Kevin O. Douglass, Stephen Eckel, James A. Fedchak, Jay H. Hendricks, Nikolai Klimov, Jacob Edmond Ricker, Julia Scherschligt, Jack A. Stone Jr., Gregory F. Strouse, I. Capan, M Buljan, S. Milosevic, C Teichert, S R. Cohen, A G. Silva, M Lehocky, P Humpolicek, C Rodriguez, J Hernandez-Montelongo, E Punzon-Quijorna, D Mercier, M Manso-Silvan, G Ceccone, A Galtayries, K Stana-Kleinschek, I Petrov, J E. Greene, J Avila, C Y. Chen, B Caja, H Yi, A Boury, S Lorcy, M C. Asensio, T Gans, D O?Connell, F Reniers, A Vincze, M Anderle
Nanometer-sized structures, surfaces and sub-surface phenomena have played an enormous role in science and technological applications and represent a driving-force of current interdisciplinary science. Recent developments include the atomic-scale