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Validation of thermophysical data for scientific and engineering applications

February 4, 2019

Author(s)

Vladimir Diky

Thermophysical property data are frequently affected by experimental and other errors significantly exceeding expected uncertainties, and validation of them is important when reliable values are needed. The methods used at Thermodynamics Research Center

Fixed-Point Properties of H2O and D2O

January 1, 2019

Author(s)

Allan H. Harvey

Update of existing table in CRC Handbook, reflecting new IAPWS equation of state for heavy water.

Atomic layer deposition of MoS2 films using bis(tert-butylimido)-bis(dimethylamido)molybdenum and 1-propanethiol

December 31, 2018

Author(s)

Berc Kalanyan, Ryan Beams, Michael B. Katz, Albert Davydov, James E. Maslar, Ravindra Kanjolia

Proposed commercial applications using transition metal dichalcogenide (TMD) semiconductors such as MoS2 rely on unique material properties that are only accessible at monolayer to few- layer thickness regimes. Therefore, production methods that lend

Compressed-liquid densities of Dimethyl Carbonate + Heptane at Three Compositions

December 27, 2018

Author(s)

Stephanie L. Outcalt, Arno Laesecke

Compressed-liquid densities of the binary system dimethyl carbonate + heptane have been measured with a vibrating-tube densimeter over the temperature and pressure ranges of 270 K to 470 K, and 1 MPa to 50 MPa at three compositions of the mixture. The

Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics

November 29, 2018

Author(s)

Edward Maginn, Richard A. Messerly, Daniel Carlson, Daniel Roe, J. R. Elliott

The ability to predict transport properties (i.e. diffusivity, viscosity, conductivity) is one of the primary benefits of molecular simulation. Although most studies focus on the accuracy of the simulation output compared to experimental data, such a

Density, Speed of Sound, and Heat Capacity Measurements of Polyol Ester Lubricants

November 9, 2018

Author(s)

Tara Fortin

Densities, speeds of sound, and isobaric specific heat capacities were measured for three polyol ester base oils and one fully-qualified lubricant. Density and speed of sound were measured at ambient pressure over the combined temperature range 278.15 K to

Polymorphism and thermophysical properties of L- and DL-menthol

November 5, 2018

Author(s)

Vojtech Stejfa, Ala Bazyleva, Michal Fulem, Jan Rohlicek, Eliska Skorepova, Kvetoslav Ruzicka, Andrey V. Blokhin

The thermodynamic properties, phase behavior, and kinetics of polymorph transformations of racemic (DL-) and enantiopure (L-) menthol were studied using a combination of advanced experimental techniques, including static vapor pressure measurements

Improvements and limitations of Mie lambda-6 potential for prediction of saturated and compressed liquid viscosity

November 2, 2018

Author(s)

Richard A. Messerly, Michelle C. Anderson, S. M. Razavi, J. R. Elliott

Over the past decade, the Mie lambda-6 (generalized Lennard-Jones) potential has grown in popularity due to its improved accuracy for predicting vapor-liquid coexistence densities and pressure compared to the traditional Lennard-Jones 12-6 potential. This

Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations

October 27, 2018

Author(s)

Alan Grossfield, Paul Patrone, Daniel R. Roe, Andrew J. Schultz, Daniel Siderius, Daniel M. Zuckerman

The quantitative assessment of uncertainty and sampling quality is essential in molecular simulation. Many systems of interest are highly complex, often at the edge of current computational capabilities. Modelers must therefore analyze and communicate

Thermodynamic Properties of Organic Substances: Experiment, Modeling, and Technological Applications

October 26, 2018

Author(s)

Gennady J. Kabo, Andrey V. Blokhin, Eugene Paulechka, Gennady N. Roganov, Michael D. Frenkel, Iosif A. Yursha, Vladimir Diky, Dzmitry H. Zaitsau, Ala Bazyleva, Vladimir V. Simirsky, Larisa Karpushenkava, Viktor M. Sevruk

In this review, results of the studies of thermodynamic properties of organic substances conducted at the Chemistry Department of the Belarusian State University (Minsk, Belarus) over a period of more than 50 years are summarized. Emphasis is made on

Uncertainty quantification confirms unreliable extrapolation toward high pressures for united- atom Mie lambda-6 force field

September 21, 2018

Author(s)

Richard A. Messerly, Michael R. Shirts, Andrei F. Kazakov

Molecular simulation results at extreme temperatures and pressures can supplement experimental data when developing fundamental equations of state. Since most force fields are optimized to agree with vapor-liquid equilibria (VLE) properties, however, the

Efficient Estimation of Formation Enthalpies for Organic Compounds with Local Coupled-Cluster Methods

September 20, 2018

Author(s)

Yauheni Paulechka, Andrei F. Kazakov

Efficient estimation of the enthalpies of formation for closed-shell organic compounds \emph{via} atom-equivalent-type computational schemes and with the use of different local coupled-cluster with single, double, and perturbative triple excitations (CCSD

Density and Speed of Sound Measurements of Surrogate Diesel Fuels

August 30, 2018

Author(s)

Tara Fortin

The densities and speeds of sound of four surrogate diesel fuels of varying compositional accuracy were measured at atmospheric pressure over the combined temperature range 278.15 K to 343.15 K. Measurement results for the surrogate fuels were compared to

Recent Developments in Surface Science and Engineering, Thin Films, Nanoscience, Biomaterials, Plasma Science, and Vacuum Technology

May 31, 2018

Author(s)

Miran Mozetic, Alenka Vesel, Gregor Primc, J. Bauer, A. Eder, G. H. S. Schmid, David Ruzic, Zeeshan Ahmed, Daniel Barker, Kevin O. Douglass, Stephen Eckel, James A. Fedchak, Jay H. Hendricks, Nikolai Klimov, Jacob Edmond Ricker, Julia Scherschligt, Jack A. Stone Jr., Gregory F. Strouse, I. Capan, M Buljan, S. Milosevic, C Teichert, S R. Cohen, A G. Silva, M Lehocky, P Humpolicek, C Rodriguez, J Hernandez-Montelongo, E Punzon-Quijorna, D Mercier, M Manso-Silvan, G Ceccone, A Galtayries, K Stana-Kleinschek, I Petrov, J E. Greene, J Avila, C Y. Chen, B Caja, H Yi, A Boury, S Lorcy, M C. Asensio, T Gans, D O?Connell, F Reniers, A Vincze, M Anderle

Nanometer-sized structures, surfaces and sub-surface phenomena have played an enormous role in science and technological applications and represent a driving-force of current interdisciplinary science. Recent developments include the atomic-scale