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Displaying 126 - 150 of 444

Thermodynamics of the New Refrigerants

August 24, 2019
Author(s)
Mark O. McLinden
As the refrigeration industry moves towards low-GWP refrigerants the number of acceptable refrigerants is decreasing due to new environmental constraints, but, at the same time, a variety of new options are becoming available. These "new" refrigerants

A semiclassical theory of phase-space dynamics of interacting bosons

August 21, 2019
Author(s)
Eite Tiesinga, Ranchu Mathew
We study the phase-space representation of dynamics of bosons in the semiclassical regime where the occupation number of the modes is large. To this end, we employ the van Vleck-Gutzwiller propagator to obtain an approximation for the Green’s function of

Liquid Viscosity and Surface Tension of n-Hexane, n-Octane, n-Decane, and n-Hexadecane up to 573 K by Surface Light Scattering (SLS)

August 16, 2019
Author(s)
Tobias Klein, Shaomin Yan, Junwei Cui, Joe W. Magee, Kenneth Kroenlein, Michael H. Rausch, Thomas M. Koller, Andreas P. Froba
In the present study, the simultaneous and accurate determination of liquid viscosity and surface tension of the n-alkanes n-hexane (n-C6H14), n-octane (n-C8H18), n-decane (n-C10H22), and n-hexadecane (n-C16H34) by surface light scattering (SLS) in

The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

August 8, 2019
Author(s)
Arni Sturluson, Melanie Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul G. Chung, Daniel Siderius, Cory M. Simon
Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly

Molecular Calculation of the Critical Parameters of Classical Helium

July 2, 2019
Author(s)
Richard A. Messerly, Navneeth Gokul, Andrew J. Schultz, David A. Kofke, Allan H. Harvey
We compute the vapor-liquid critical coordinates of a model of helium in which nuclear quantum effects are absent. We employ highly accurate ab initio pair and three-body potentials and calculate the critical parameters rigorously in two ways. First, we

Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid

June 26, 2019
Author(s)
Ian H. Bell, Richard A. Messerly, Monika Thol, Lorenzo Costigliola, Jeppe Dyre
Separated by twenty-two years, Rosenfeld proposed two different scaling approaches to model the transport properties of fluids, one valid in the dilute gas, and another in the liquid phase. In this work, we demonstrate that these two limiting cases can be

VISCOSITY OF GASES

June 7, 2019
Author(s)
Marcia L. Huber
This is a chapter in CRC that contains tables with viscosity of gases

Analysis of the systematic force-transmission error of the magnetic-suspension coupling in single-sinker densimeters and commercial gravimetric sorption analyzers

April 23, 2019
Author(s)
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

REFRACTIVE-INDEX GAS THERMOMETRY

April 18, 2019
Author(s)
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

Designing Molecular Building Blocks for the Self-assembly of Complex Porous Networks

March 19, 2019
Author(s)
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

Reference Correlations for the Viscosity of 13 Inorganic Molten Salts

March 12, 2019
Author(s)
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

Properties of Ice and Supercooled Water

January 1, 2019
Author(s)
Allan H. Harvey
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.

Properties of Saturated Liquid D2O

January 1, 2019
Author(s)
Allan H. Harvey
Update of existing table in CRC Handbook, reflecting new IAPWS equation of state for heavy water.

Hidden Hyperuniformity in Bottlebrush Polymer Melts

December 21, 2018
Author(s)
Alexandros Chremos, Jack F. Douglas
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

A Reference Equation of State for Heavy Water

December 3, 2018
Author(s)
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

Highly mechanosensitive ion channels from graphene-embedded crown ethers

November 26, 2018
Author(s)
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

Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations

October 27, 2018
Author(s)
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
Displaying 126 - 150 of 444
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