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Chemistry

Thermochemical properties

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Displaying 1 - 25 of 780

Partition Functions and Ideal-Gas Thermodynamics for Carbon Dioxide

June 10, 2025
Author(s)
Sergey Tashkun, Allan Harvey
We have constructed an effective Hamiltonian model for the rotational-vibrational states of molecular carbon dioxide. The model is constrained by a large amount of spectroscopic data for frequencies of rovibrational transitions. From this formulation, we

Compressed Liquid (p-r-T) Measurements of trans-1,2-Dichloroethene [R1130(E)]

February 24, 2025
Author(s)
Tara Fortin, Stephanie Outcalt
Pressure-density-temperature (p-ρ-T) data for the refrigerant R-1130(E) (trans-1,2-dichloroethene) were measured in the compressed liquid phase using an automated vibrating tube densimeter. Overall, the measurements covered temperatures from 270 K to 410 K

Binary Metal-Carbon Phase-Transition Temperatures

February 29, 2024
Author(s)
Donald R. Burgess Jr.
In this work, we compiled and evaluated eutectic and peritectic phase-transition temperatures for metal-carbon (e.g., Co-C, Re-C) and metal carbide-carbon compounds (e.g., Fe3C-C, HfC2-C) and selected recommended values for possible future use on the

Correlating Near-Infrared Spectra to Bulk Properties in Polyolefins

February 28, 2024
Author(s)
Bradley Sutliff, Shailja Goyal, Tyler Martin, Peter Beaucage, Debra Audus, Sara Orski
The industry standard for sorting plastic wastes is near-infrared (NIR) spectroscopy, which offers rapid and nondestructive identification of various plastics. However, NIR does not provide insights into the chain composition, conformation, and topology of

Differential scanning calorimetry (DSC): An important tool for polymer identification and characterization of plastic marine debris

February 19, 2024
Author(s)
Jennifer Lynch, Raquel Corniuk, Kayla C. Brignac, Melissa Jung, Joelle Marchiani, Wanda Weatherford
Differential scanning calorimetry (DSC), a routine thermoanalytical method in material science, is gaining utility in plastic pollution research to improve polymer identification. We optimized a DSC method, experimentally testing pan types, temperature

Evaluation of Formation Enthalpies of C3 and C4 Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass-Spectroscopy, and High-Level Ab Initio Calculations

February 7, 2024
Author(s)
Eugene Paulechka, Andrei F. Kazakov
The enthalpies of formation of brominated C3–C4 hydrocarbons were critically evaluated using experimental data sources ranging from classical thermodynamics methods to modern high-precision mass spectrometry and reported in a time span of a century. The

Connecting Molecular Exchange Dynamics to Stress Relaxation in Phase-Separated Dynamic Covalent Networks

January 22, 2024
Author(s)
Neil Dolinski, Ran Tao, Nicholas Boynton, Anthony Kotula, Charlie Lindberg, Kyle Petersen, Aaron M. Forster, Stuart Rowan
A suite of phase separated dynamic covalent networks based on highly tunable dynamic benzalcyanoacetate (BCA) thia-Michael acceptors are investigated. In situ kinetic studies on small molecule model systems are used in conjunction with macroscopic

Heats of Combustion and Related Properties of Pure Substances

December 5, 2023
Author(s)
Donald R. Burgess Jr., Anthony Hamins
In this work, we compiled and evaluated various properties pertaining to the heats of combustion of about 420 compounds of physical, chemical, and engineering interest. This includes boiling points, melting points, latent heats (enthalpies) of vaporization

Thermochemical study of 2-adamantanone

July 24, 2023
Author(s)
Ala Bazyleva, Dzmitry Zaitsau, Gennady J. Kabo
The results of a thermochemical study of the standard molar enthalpy of combustion of 2-adamantanone in the crystalline phase state by isoperibol combustion calorimetry are presented. Two different approaches of combustion-calorimetry data processing (one

Uncertainty

February 1, 2023
Author(s)
Robert D. Chirico, Eugene Paulechka, Vladimir Diky, Ala Bazyleva
N/A

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.
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