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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 101 - 125 of 284

Designing Molecular Building Blocks for the Self-assembly of Complex Porous Networks

March 19, 2019
Author(s)
Tiara A. Maula, Harold Hatch, Vincent K. Shen, Rangarajan Srinivas, Jeetain Mittal
Molecular building blocks which self-assemble into large ordered porous networks have been long sought-after, and have led to the development of metal organic frameworks and covalent organic frameworks. However, despite the great potential possessed by

Bubble Point Measurements of Neopentane + Ethane Mixtures

March 14, 2019
Author(s)
Elisabeth Mansfield, Vladimir Diky
Bubble point measurements have been taken on three compositions of neopentane + ethane systems. The results are modeled with a Peng-Robinson equation with symmetrical mixing rule and a Helmholtz-energy based 4-parameter model. Interaction parameters for

Influence of Nanofluid Instability on Thermodynamic Properties near the Critical Point

December 6, 2018
Author(s)
Joe W. Magee, Nikolai Polikhronidi, Rabiyat Batyrova, Ilmutdin Abdulagatov
Thermodynamic properties (isochoric heat capacity, critical and phase transition temperatures, pressure and thermal-pressure coefficient) of nanofluid (2-propanol+TiO2) were experimentally studied near the critical point of the pure base fluid (2-propanol)

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

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

Data Quality and Assessment, Validation Methods and Error Propagation through the Simulation Software: Report from the Round-Table Discussion at the 10th World Congress of Chemical Engineering in Barcelona (October 1-5, 2017)

September 7, 2018
Author(s)
Paul M. Mathias, Ana Soto, Ljudmila Fele-Zilnik, Jean-Charles de Hemptinne, Ala Bazyleva, Jens Abildskov
The issues of data quality and propagation of data uncertainties into process design and plant uncertainties are of great current interest, and hence two Working Parties of the European Federation of Chemical Engineers (EFCE) organized a Round Table

Bubble-Point Measurements and Modeling of Binary Mixtures of Linear Siloxanes

August 20, 2018
Author(s)
Luuc Keulen, Elisabeth Mansfield, Ian Bell, Andrea Spinelli, A. Guardone
The bubble-point pressures of three binary mixtures of linear siloxanes have been mea4 sured. The binary mixtures consist of hexamethyldisiloxane (MM) which is mixed with ei5 ther octamethyltrisiloxane (MDM), decamethyltetrasiloxane (MD2M), and

Characterization of Interfacial Structure in Polymer-Fullerene Bulk Heterojunctions via 13C {2H} Rotational Echo Double Resonance NMR

July 13, 2018
Author(s)
Ryan C. Nieuwendaal, Dean M. DeLongchamp, Martin Heeney, Jan Hummelen, Chad R. Snyder, Ronald L. Jones, Sebastian Engmann, Lee J. Richter, Zhuping Fei, Alex Sieval
We introduce a new application of solid state NMR measurements towards characterizing the donor-acceptor interfaces within bulk heterojunction (BHJ) films. Rotational echo double resonance (REDOR) is used to measure dipolar couplings between 13C nuclei on

The Ninth Industrial Fluid Properties Simulation Challenge

May 1, 2018
Author(s)
Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Daniel Siderius, Kenneth D. Smith
The Ninth Industrial Fluid Properties Simulation Challenge aimed to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at conditions of high temperature and pressure. In particular, the challenge featured water

Candidates to Replace R-12 as a Radiating Gas in Cherenkov Detectors

April 14, 2018
Author(s)
Allan H. Harvey, Yauheni Paulechka, Patrick F. Egan
Dichlorodifluoromethane (R-12) has been used as a radiating gas in pressure threshold Cherenkov detectors for high-energy particle physics. However, that ozone-depleting compound is becoming unavailable due to the Montreal Protocol. To find a replacement

Influence of Ion Solvation on the Properties of Electrolyte Solutions

April 3, 2018
Author(s)
Marat Andreev, Juan J. DePablo, Alexandros Chremos, Jack F. Douglas
It is widely appreciated that the addition of salts to water leads to significant changes in the thermodynamic and dynamic properties of these aqueous solutions, which have great significance in biology and manufacturing applications. However, no

Molecular Simulation of Capillary Phase Transitions in Flexible Porous Materials

March 27, 2018
Author(s)
Vincent K. Shen, Daniel W. Siderius, Nathan Mahynski
We used at-histogram sampling Monte Carlo to study capillary phase transitions in deformable adsorbent materials. Specifically, we considered a pure adsorbate fluid below its bulk critical temperature within a slit pore of variable pore width. The
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