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Physics

Thermodynamics

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Displaying 351 - 375 of 827

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