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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 51 - 75 of 284

Quantum-Based Photonic Sensors for Pressure, Vacuum, and Temperature Measurements: A Vison of the Future with NIST on a Chip

September 17, 2021
Author(s)
Jay H. Hendricks, Zeeshan Ahmed, Daniel Barker, Kevin O. Douglass, Stephen Eckel, James A. Fedchak, Nikolai Klimov, Jacob Edmond Ricker, Julia Scherschligt
The NIST on a Chip (NOAC) program's central idea is the idea that measurement technology can be developed to enable metrology to be performed "outside the National Metrology Institute" by the crea-tion of deployed and often miniaturized standards. These

Recommendation system to predict missing adsorption properties of nanoporous materials

September 7, 2021
Author(s)
Arni Sturluson, Ali Raza, Grant McConachie, Daniel Siderius, Xaioli Fern, Cory Simon
Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores and thus could be used to store, capture, and sense many different gases. Modularly synthesized classes of NPMs, such as covalent organic frameworks (COFs), offer a large

Reference Materials for Phase Equilibrium Studies. 1. Liquid-Liquid Equilibria (IUPAC Technical Report)

July 8, 2021
Author(s)
Ala Bazyleva, William E. Acree, Jr., Robert D. Chirico, Vladimir Diky, Glenn T. Hefter, Johan Jacquemin, Joe W. Magee, John P. O'Connell, James D. Olson, Ilya Polishuk, Kurt Schmidt, John M. Shaw, J. P. M. Trusler, Ronald D. Weir
This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). The goal of that project was to select reference systems with critically evaluated

Good reporting practice for thermophysical and thermochemical property measurements (IUPAC Technical Report)

April 16, 2021
Author(s)
Ala Bazyleva, Jens Abildskov, Andre Anderko, Olivier Baudouin, Yury Chernyak, Jean-Charles de Hemptinne, Vladimir Diky, Ralf Dohrn, J. R. Elliott, Johan Jacquemin, Jean-Noel Jaubert, Kevin Joback, Ursula Kattner, Georgios Kontogeorgis, Herbert Loria, Paul M. Mathias, John O'Connell, Wolffram Schroer, G. J. Smith, Ana Soto, Shu Wang, Ronald D. Weir
Scientific projects frequently involve measurements of thermophysical, thermochemical, and other related properties of chemical compounds and materials. These measured property data have significant potential value for the scientific community, but

Selective Filling of n-Hexane in a Tight Nanopore

January 12, 2021
Author(s)
Jeffrey Fagan, Haoran Qu, Archith Rayabharam, Narayana Aluru, Xiaojian Wu, Peng Wang, Yunfeng Li, YuHuang Wang
Molecular sieving may occur when two similarly sized molecules compete for a nanopore. This size-selectivity generally favors the adsorption of molecules with smaller kinetic diameter into the pore while excluding larger ones. In nearly all known examples

Entropic-based separation of diastereomers. Size-exclusion chromatography with on-line viscometry and refractometry detection for analysis of blends of mannose and galactose methyl-alpha-pyranosides at "ideal" size-exclusion conditions

January 11, 2021
Author(s)
Andre M. Striegel, Steven Trainoff
TThe separation of carbohydrate diastereomers by an ideal size-exclusion mechanism, i.e., in the absence of enthalpic contributions to the separation, can be considered one of the grand challenges in chromatography: Can a difference in the location of a

Rapid Vapor-Collection Method for Vapor Pressure Measurements of Low-Volatility Compounds

November 24, 2020
Author(s)
Jason Widegren, Tara Lovestead, Megan Harries, Cheryle Beuning, Bridger L. Johnston
Dynamic vapor microextraction (DVME) is a new method that enables rapid vapor pressure measurements on large molecules with state-of-the-art measurement uncertainty for vapor pressures near 1 Pa. Four key features of DVME that allow for the rapid

Study of the Reactions of OH with HCl, HBr, and HI between 298 K and 460 K.

November 24, 2020
Author(s)
Vladimir L. Orkin, Victor Khamaganov, Igor Larin
The reactions between OH radicals and hydrogen halides (HCl, HBr, HI) have been studied between 298 K to 460 K by using a discharge flow – electron paramagnetic resonance technique. The rate constants at room temperature were found to be kHCl(298 K) = (7.9

New refrigerants and system configurations for vapor compression refrigeration

November 13, 2020
Author(s)
Mark McLinden, Christopher J. Seeton, Andy Pearson
The high global warming potential (GWP) of current refrigerants in cooling equipment based on the vapor-compression cycle has triggered a major effort to find and implement more environmentally benign alternatives. Here, we review the basics of the vapor

Unphysical critical curves of binary mixtures predicted with GERG models

October 19, 2020
Author(s)
Ian H. Bell, Ulrich K. Deiters
When applied to asymmetric binary mixtures (e.g., methane + pentane or heavier alkanes, hydrogen-containing mixtures), the GERG equation of state (GERG-2004 or GERG-2008) predicts critical curves with physically unreasonable temperature maxima above the

Extrapolation And Interpolation Strategies For Efficiently Estimating Structural Observables As a Function Of Temperature And Density

October 8, 2020
Author(s)
Jacob I. Monroe, Harold Wickes Hatch, Nathan NMN Mahynski, M. Scott Shell, Vincent K. Shen
Thermodynamic extrapolation has previously been used to predict arbitrary structural observables in molecular simulations at temperatures (or relative chemical potentials in open- system mixtures) different from those at which the simulation was performed

Kinetics of Isopropanol Decomposition and Reaction with H atoms from Shock Tube Experiments and Rate Constant Optimization using the Method of Uncertainty Minimization using Polynomial Chaos Expansions (MUM-PCE)

September 28, 2020
Author(s)
Laura A. Mertens, Jeffrey A. Manion
Recent interest in isopropanol (2-propanol, C3H¬7OH) combustion stems from its potential as a renewable biofuel. Here, we report shock tube investigations of isopropanol decomposition and reaction with H atoms at (918 to 1212) K and (158 to 484) kPa

Differential equations for critical curves of fluid mixtures

September 22, 2020
Author(s)
Ian Bell, Ulrich K. Deiters
A novel, particularly robust method for the calculation of critical curves of fluid mixtures is proposed that makes use of differential equations representing the critical conditions (isochoric thermodynamics formalism). These differential equations are

High-density polyethylene - an inert additive with stabilizing effects on organic field-effect transistors

September 11, 2020
Author(s)
Alberto Scaccabarozzi, James Basham, Liyang Yu, Paul Westcott, Weimin Zhang, Aram Amassian, Iain McCulloch, Mario Caironi, David J. Gundlach, Natalie Stingelin
Organic electronics technologies have attracted considerable interest over the last decades and have become promising alternatives to conventional, inorganic platforms for specific applications. To fully exploit the touted potential of plastic electronics

The Status of Thermodynamic Data and Models for CF3I and its Mixtures

July 24, 2020
Author(s)
Ian H. Bell, Mark O. McLinden
There is a renewed interest in the use of the refrigerant CF3I for refrigeration and air conditioning applications, driven by its low global warming potential (equivalent to CO2), and very low (but nonzero) ozone depletion potential. In this paper we will
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