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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 76 - 100 of 288

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

Revealing thermodynamics of DNA origami folding via affine transformations

June 4, 2020
Author(s)
Jacob M. Majikes, Paul N. Patrone, Daniel R. Schiffels, Michael P. Zwolak, Anthony J. Kearsley, Samuel P. Forry, James A. Liddle
Structural DNA nanotechnology, as exemplified by DNA origami, has enabled the design and construction of molecularly precise objects for a myriad of applications. However, limitations in imaging, and other characterization approaches, make a quantitative

Entropy Scaling of Viscosity I: A Case Study of Propane

May 12, 2020
Author(s)
Ian H. Bell
In this work a broadly-applicable and simple approach for developing high accuracy viscosity correlations yielding uncertainties approximately equal to the uncertainties of the underlying data is presented. The approach is based on the combination of a

Radiation damage of liquid electrolyte during focused X-ray beam photoelectron spectroscopy

April 12, 2020
Author(s)
Christopher M. Arble, Hongxuan Gou, Evgheni Strelcov, Brian D. Hoskins, Patrick Zeller, Matteo Amati, Luca Gregoratti, Andrei A. Kolmakov
Ambient pressure X-ray photoelectron spectroscopy (APXPS) has become an effective tool to interrogate chemical states at surfaces relevant to real operational conditions. Herein we employ a graphene-capped microvolume array sample platform for scanning

A Benchmark Open-Source Implementation of COSMO-SAC

February 14, 2020
Author(s)
Ian H. Bell, Erik Mickoleit, Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec, Cornelia Breitkopf, Andreas J?ger
The COSMO-SAC modeling approach has found wide application in a range of industries due to its good predictive capabilities. While UNIFAC is in general more accurate than COSMO-SAC, the UNIFAC model contains many adjustable parameters and cannot be used if

Heat capacity and decomposition of rimantadine hydrochloride

January 30, 2020
Author(s)
Ala Bazyleva, Yauheni Paulechka, Dzmitry H. Zaitsau, Andrey V. Blokhin, Gennady J. Kabo
Heat capacities of antiviral drug rimantadine hydrochloride in the crystalline state were measured by adiabatic calorimetry and differential scanning calorimetry in the temperature range from (7 to 453) K. A broad low-enthalpy solid-state phase anomaly was

Anomaly in the Virial Expansion of IAPWS-95 at Low Temperatures

November 6, 2019
Author(s)
Allan H. Harvey
In the standard reference equation of state for the thermodynamic properties of water, known as IAPWS-95, the fourth virial coefficient D(T) becomes abnormally large in magnitude at temperatures below approximately 300 K. At conditions where a virial

Options for Low-GWP Refrigerants

November 6, 2019
Author(s)
Mark O. McLinden, Andrei F. Kazakov, J S. Brown, Riccardo Brignoli, Ian H. Bell, Piotr A. Domanski
We summarize a systematic examination of possible low-GWP (global warming potential) replacements for the HFC (hydrofluorocarbon) refrigerants currently used in small air-conditioning systems. The methodology identified the optimal thermodynamic parameters

110th Anniversary: Properties of Imidazolium-based Ionic Liquids Bearing both Benzylic and n-Alkyl Substituents

September 4, 2019
Author(s)
Joe W. Magee, Shuai Qian, Kathryn E. O'Harra, Grayson P. Dennis, Richard D. Noble, Jason E. Bara, Alexia Finotello
Reports of imidazolium-based ionic liquids (ILs) with at least one benzylic substituent bound to the imidazolium cation is far less common than the ubiquitous 1-alkyl-3-methylimidazolium ILs ([Cnmim][X]). Yet, there is significant motivation to determining

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

Thermophysical Properties of Polyol Ester Lubricants

August 20, 2019
Author(s)
Thomas J. Bruno, Tara Fortin, Marcia L. Huber, Arno D. Laesecke, Eric Lemmon, Elisabeth Mansfield, Mark O. McLinden, Stephanie L. Outcalt, Richard A. Perkins, Kimberly N. Urness, Jason A. Widegren
This report summarizes the results of work performed for the Naval Air Warfare Center Aircraft Division by the National Institute of Standards and Technology (NIST), Applied Chemicals and Materials Division on the properties of polyol ester lubricants

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
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