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Displaying 351 - 375 of 830

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
Displaying 351 - 375 of 830
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