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Physics

Thermodynamics

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Displaying 176 - 200 of 437

Temperature extrapolation of multicomponent grand canonical free energy landscapes

August 7, 2017
Author(s)
Nathan Mahynski, Jeffrey R. Errington, Vincent K. Shen
We derive a method for extrapolating the grand canonical free energy landscape of a multicomponent fluid system from one temperature to another. Previously, we introduced this statistical mechanical framework for the case where kinetic energy contributions

Viscosity Measurements of R32 and R410A to 350 MPa

August 1, 2017
Author(s)
Arno D. Laesecke, Scott Bair
Viscosity measurements were performed with a falling cylinder viscometer on difluoromethane (R32) and the refrigerant blend R410A (R32+R125 with 50 % by mass) at the temperatures 313.15 K, 348.15 K, and 393.15 K with pressures to 350 MPa. The measurement

Assembly of Multi-flavored Two-Dimensional Colloidal Crystals

July 12, 2017
Author(s)
Nathan Mahynski, Hasan Zerze, Harold W. Hatch, Vincent K. Shen, Jeetain Mittal
We systematically investigate the assembly of binary multi-flavored colloidal mixtures in two dimensions. In these mixtures all pairwise interactions between species may be tuned independently. This introduces an additional degree of freedom over more

Connection between thermodynamics and dynamics of simple fluids in pores: impact of fluid-fluid interaction range and fluid-solid interaction strength

July 5, 2017
Author(s)
William P. Krekelberg, Daniel W. Siderius, Vincent K. Shen, Thomas M. Truskett, Jeffrey R. Errington
Using molecular simulations, we investigate how the range of fluid-fluid (adsorbate-adsorbate) interactions and the strength of fluid-solid (adsorbate-adsorbent) interactions impact the strong connection between distinct adsorptive regimes and distinct

Uncertainty Assessment of Equations of State with Application to an Organic Rankine Cycle

July 2, 2017
Author(s)
Jerome Frutiger, Ian Bell, O'Connell J. P., Kenneth Kroenlein, Jens Abildskov, Gurkan Sin
Evaluations of equations of state (EoS) with application to process systems should include uncertainty analysis. A generic method is presented for determining such uncertainties from both the mathematical form and the data for obtaining EoS parameter

Critical Evaluation of Thermodynamic Properties for Halobenzoic Acids Through Consistency Analyses for Results from Experiment and Computational Chemistry

June 14, 2017
Author(s)
Robert D. Chirico, Andrei F. Kazakov, Ala Bazyleva, Vladimir Diky, Kenneth Kroenlein, Vladimir N. Emel'yanenko, Sergey P. Verevkin
Thermodynamic properties of the twelve monohalobenzoic acids are critically evaluated through application of computational chemistry methods for the ideal-gas phase and thermodynamic consistency assessment of properties determined experimentally and

Thermodynamics of antiviral and antiparkinsonian drug amantadine hydrochloride: condensed state properties and decomposition

May 1, 2017
Author(s)
Ala Bazyleva, Andrey V. Blokhin, Dzmitry H. Zaitsau, Gennady J. Kabo, Yauheni Paulechka, Andrei F. Kazakov, John M. Shaw
Heat capacities of antiviral and antiparkinsonian drug amantadine hydrochloride in the crystalline state were measured by adiabatic and differential scanning calorimetry in the temperature range from (5 to 470) K. Two unresolved low-enthalpy solid-to-solid

Molecular Dynamics Simulation of Trimer Self-Assembly Under Shear

March 6, 2017
Author(s)
Raymond D. Mountain, Harold Hatch, Vincent K. Shen
The self-assembly of patchy trimer particles with one attractive bead and two repulsive beads is investigated with nonequilibrium molecular dynamics simulations in the presence of a velocity gradient, as would be produced by the application of a shear

Duality of Dislocation Content of Grain Boundaries

February 19, 2017
Author(s)
John W. Cahn, Yuri Mishin, A Suzuki
The Frank-Bilby equation (FBE) can give many solutions for the dislocation content of a grain boundary (GB); most of them are considered to have little physical reality except in limited ranges of the angles which characterize low-angle GBs. We explore two

Limited options for low-global-warming-potential refrigerants

February 17, 2017
Author(s)
Mark O. McLinden, J S. Brown, Riccardo Brignoli, Andrei F. Kazakov, Piotr A. Domanski
Hydrofluorocarbons, currently used as refrigerants in air-conditioning systems, are potent greenhouse gases, and their contribution to climate change is projected to increase. Future use of the hydrofluorocarbons will be phased down and, thus, replacement

All-Dimensional H2-CO Potential: Validation with Fully Quantum Second Virial Coefficients

February 3, 2017
Author(s)
Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey
We use a new high-accuracy all-dimensional potential to compute the cross second virial coefficient B12(T) between molecular hydrogen and carbon monoxide. The path-integral method is used to fully account for quantum effects. Values are calculated from 10

Uncertainty Assessment of Equations of State Applied to Organic Rankine Cycles

January 27, 2017
Author(s)
Ian H. Bell, Kenneth G. Kroenlein, John P. O'Connell, Jens Abildskov, Jerome Frutiger, Gurkan Sin
This study presents a generic method to analyze and select equations of state (EoS) based on detailed uncertainty analysis of the respective EoS property parameters. A Cubic EoS (i.e. Soave-Redlich-Kwong SRK) is compared to PC-SAFT EoS. The uncertainty

The Use of Antioxidants to Improve Vapor Pressure Measurements on Compounds with Oxidative Instability: Methyl Oleate with tert-Butylhydroquinone

December 19, 2016
Author(s)
Jason A. Widegren, Casey E. Beall, Audrey E. Tolbert, Tara M. Lovestead, Thomas J. Bruno
The vapor pressure (psat) of methyl oleate was measured with and without the addition of 0.2 mass % of the antioxidant stabilizer tert-butylhydroquinone (TBHQ). The measurements were made by the gas saturation method in the temperature range (303.15 to 343

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
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