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Physics

Thermodynamics

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Displaying 201 - 225 of 444

Modulus--Pressure Equation for Confined Fluids

October 28, 2016
Author(s)
Daniel W. Siderius, Gennady Y. Gor, Vincent K. Shen, Noam Bernstein
Ultrasonic experiments allow one to measure the elastic modulus of bulk solid or fluid samples. Recently such experiments have been carried out on fluid-saturated nanoporous glass to probe the modulus of a confined fluid. In our previous work (J. Chem

Thermodynamic Properties and Similarity of Stacked-cup Multiwall Carbon Nanotubes and Graphite

September 29, 2016
Author(s)
Yauheni Paulechka, Gennady J. Kabo, Andrey V. Blokhin, Olga Voitkevich, Tatsiana Liavitskaya, Andrey G. Kabo
Heat capacity of stacked-cup multiwalled carbon nanotubes (CNT) was measured in an adiabatic calorimeter over the temperature range (5 to 370) K. Results are compared with literature data on various samples of CNT and other carbon allotropes. The

Computer-Aided Molecular Design and Selection of CO2 Capture Solvents Based on Thermodynamics, Reactivity and Sustainability

August 10, 2016
Author(s)
Alexandros Chremos, Athanasios Papadopoulos, Sara Badr, Esther Forte, Theodoros Zarogiannis, Panos Seferlis, Stavros Papadokonstantakis, Amparo Galindo, George Jackson, Claire Adjiman
The identification of improved carbon dioxide (CO2) capture solvents remains a challenge due to the vast number of potentially-suitable molecules. We propose an optimization-based computer- aided molecular design (CAMD) method to identify and select, from

ThermoData Engine (TDE) Version 10.1 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

July 14, 2016
Author(s)
Vladimir Diky, Chris D. Muzny, Alexander Y. Smolyanitsky, Ala Bazyleva, Robert D. Chirico, Joe W. Magee, Yauheni Paulechka, Andrei F. Kazakov, Scott A. Townsend, Eric W. Lemmon, Michael D. Frenkel, Kenneth G. Kroenlein
The ThermoData Engine is a software expert system implementing the concept of dynamic data evaluation for thermophysical and thermochemical properties of, primarily, organic compounds. This new release provides a substantially expanded database of

Enzyme-catalyzed Reactions

May 23, 2016
Author(s)
Robert N. Goldberg
The thermodynamic principles that pertain to both chemical and overall biochemical reactions are discussed with particular emphasis on enzyme-catalyzed reactions. Chemical reactions involve specific species (which may also be biochemical importance) and

Depletion-Driven Crystallization of Cubic Colloids Sedimented on a Surface

May 19, 2016
Author(s)
Harold W. Hatch, William P. Krekelberg, Steven D Hudson, Vincent K. Shen
Cubic colloids, sedimented on a surface and immersed in a solution of depletant molecules, were modeled with a family of shapes which smoothly varies from squares to circles. Using Wang-Landau simulations with expanded ensembles, we observe the formation

Self-Assembly of Trimer Colloids: Effect of shape and interaction range

April 5, 2016
Author(s)
Harold W. Hatch, Seung Y. Yang, Jeetain Mittal, Vincent K. Shen
Trimers with one attractive bead and two repulsive beads, similar to recently synthesized trimer patchy colloids, were simulated with flat-histogram Monte Carlo methods to obtain the stable self-assembled structures for different shapes and interaction

A Compilation of Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species

March 11, 2016
Author(s)
Donald R. Burgess Jr.
In this work, we have compiled enthalpies of formation for nine hydrogen-oxygen species (HxOy) and selected values for use. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and evaluations. This work

Data Infrastructure for High Throughput Materials Discovery

March 7, 2016
Author(s)
Erik A. Pfeif, Kenneth G. Kroenlein
Increases in computational capability enabled sophisticated materials design to evolve from trial-and-error approaches towards more informed methodologies that require large amounts of data. Expert designed tools and their underlying databases facilitate

Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for the Eighth Industrial Fluid Properties Simulation Challenge

January 31, 2016
Author(s)
Daniel Siderius, Vincent K. Shen, Raymond D. Mountain, Richard B. Ross, David B. Aeschliman, Riaz Ahmad, John K. Brennan, Myles L. Brostrom, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Derrick M. Poirier, Matthias Thommes, Nathan E. Schultz, Kenneth D. Smith
The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. The challenge focused, in particular, on

The Eighth Industrial Fluid Properties Simulation Challenge

January 31, 2016
Author(s)
Daniel Siderius, Vincent K. Shen, Raymond D. Mountain, Nathan E. Schultz, Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Richard B. Ross, Matthias Thommes, Kenneth D. Smith
The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on

Density measurements of compressed-liquid dimethyl ether + pentane mixtures

January 1, 2016
Author(s)
Stephanie L. Outcalt, Eric W. Lemmon
Compressed-liquid densities of three compositions of the binary mixture dimethyl ether (CAS No. 115-10-6) + pentane (CAS No. 109-66-0) have been measured with a vibrating U-tube densimeter. Measurements were made at temperatures from 270 K to 390 K with

ThermoData Engine (TDE) Version 10 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

December 31, 2015
Author(s)
Vladimir Diky, Chris Muzny, Alexander Smolyanitsky, Ala Bazyleva, Robert D. Chirico, Joe W. Magee, Eugene Paulechka, Andrei F. Kazakov, Scott Townsend, Eric Lemmon, Michael D. Frenkel, Kenneth Kroenlein
The ThermoData Engine is a software expert system implementing the concept of dynamic data evaluation for thermophysical and thermochemical properties of, primarily, organic compounds. This new release provides a substantially expanded database of

Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons

December 16, 2015
Author(s)
Thomas C. Allison, Donald R. Burgess Jr.
Polycyclic aromatic hydrocarbons (PAHs) are molecules that exist on earth due to natural and man-made causes. They are a significant health concern as many PAH compounds are known to be carcinogenic. PAHs are generally thermodynamically stable and
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