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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 26 - 50 of 522

Reference materials for phase equilibrium studies. 2. Solid-liquid equilibria (IUPAC Technical Report)

January 11, 2023
Author(s)
Ala Bazyleva, William E. Acree, Vladimir Diky, Glenn T. Hefter, Johan Jacquemin, M. Clara F. Magalhaes, Joe W. Magee, Kirk Nordstrom, John O'Connell, James D. Olson, Ilya Polishuk, Kurt A. G. Schmidt, John M. Shaw, J. P. Martin Trusler, Ronald D. Weir
This article is the second of three projected IUPAC Technical Reports on reference materials for phase equilibrium studies. The goal of this project was to select reference systems with critically evaluated property values for the verification of

Entropy Scaling of Viscosity for Molecular Models of Molten Salts

January 9, 2023
Author(s)
Jeffrey Young, Ian Bell, Allan H. Harvey
Entropy scaling relates dynamic and thermodynamic properties by reducing the viscosity to be a function of only the residual entropy. Molecular simulations are used to investigate the entropy scaling of the viscosity of three models of sodium chloride and

MOFX-DB: An online database of computational adsorption data for nanoporous materials

January 4, 2023
Author(s)
N. S. Bobbitt, Kaihang Shi, Benjamin J. Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li, Yangzesheng Sun, Julia Merlin, Joern Ilja Siepmann, Daniel Siderius, Randall Q. Snurr
Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich area for this due to their modular construction and numerous applications. Here, we make data

Report Experimental Data Effectively

October 1, 2022
Author(s)
John O'Connell, Vladimir Diky, Ala Bazyleva
Research, design, and simulation require reliable and accurate data. Use these principles and best practices for reporting experimental results.

Effect of network connectivity on behavior of synthetic Broborg Hillfort glasses

September 2, 2022
Author(s)
Jose Marcial, Maria Cicconi, Carolyn Pearce, Jaroslav Klouzek, James Neeway, Richard Pokorny, Miroslava Vernerova, John McCloy, Emily Nienhuis, Rolf Sjoblom, Jamie Weaver, Russell Hand, Pavel Hrma, Albert Kruger
There is wide industrial interest in developing robust models of long-term (>100years) glass durability. Archeological glass analogs, glasses of similar composition, and alteration conditions to those being tested for durability can be used to evaluate and

Speed of Sound Measurements of Binary Mixtures of Hydrofluorocarbons [Pentafluoroethane (R-125), 1,1-Difluoroethane (R-152a), or 1,1,1,2,3,3,3-Heptafluoropropane (R-227ea)] with Hydrofluoroolefins [2,3,3,3-Tetrafluoropropene (R-1234yf) or trans-1,3,3,3-Te

June 28, 2022
Author(s)
Aaron Rowane, Richard A. Perkins
Speed of sound data measured using a dual-path pulse-echo instrument are reported for three binary refrigerant mixtures, R-125/1234yf, R-1234yf/152a, and R-1234ze(E)/227ea, at compositions of (0.33/0.67) and (0.67/0.33) mole fraction. The speed of sound

Speed of Sound Measurements of Binary Mixtures of 1,1,1,2-Tetrafluoroethane (R-134a), 2,3,3,3-Tetrafluoropropene (R-1234yf), and trans-1,3,3,3-Tetrafluoropropene (R-1234ze(E)) Refrigerants

May 17, 2022
Author(s)
Aaron Rowane, Richard A. Perkins
Speed of sound data measured using a dual-path pulse-echo instrument are reported for binary mixtures of 1,1,1,2-tetrafluoroethane (R-134a), 2,3,3,3-tetrafluoropropene (R-1234yf), and trans-1,3,3,3-tetrafluoropropene (R-1234ze(E)). For each binary mixture

Absorption Spectra of Martian Dust Simulants

February 18, 2022
Author(s)
James Radney, Christopher D. Zangmeister
Understanding the climate of Mars requires a detailed understanding of the optical properties of Martian dust as it is a ubiquitous component of the atmosphere. The need for a consensus motivates measurements of terrestrial simulants under controlled
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