U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Chemistry

Chemical thermodynamics & chemical properties

Search Publications

Search Title, Abstract, Conference, Citation, Keyword or Author
  • Published Date
Displaying 101 - 125 of 523

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

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
Was this page helpful?