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Chemistry

Chemical thermodynamics & chemical properties

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Displaying 76 - 100 of 284

Revealing thermodynamics of DNA origami folding via affine transformations

June 4, 2020
Author(s)
Jacob M. Majikes, Paul N. Patrone, Daniel R. Schiffels, Michael P. Zwolak, Anthony J. Kearsley, Samuel P. Forry, James A. Liddle
Structural DNA nanotechnology, as exemplified by DNA origami, has enabled the design and construction of molecularly precise objects for a myriad of applications. However, limitations in imaging, and other characterization approaches, make a quantitative

Entropy Scaling of Viscosity I: A Case Study of Propane

May 12, 2020
Author(s)
Ian H. Bell
In this work a broadly-applicable and simple approach for developing high accuracy viscosity correlations yielding uncertainties approximately equal to the uncertainties of the underlying data is presented. The approach is based on the combination of a

Radiation damage of liquid electrolyte during focused X-ray beam photoelectron spectroscopy

April 12, 2020
Author(s)
Christopher M. Arble, Hongxuan Gou, Evgheni Strelcov, Brian D. Hoskins, Patrick Zeller, Matteo Amati, Luca Gregoratti, Andrei A. Kolmakov
Ambient pressure X-ray photoelectron spectroscopy (APXPS) has become an effective tool to interrogate chemical states at surfaces relevant to real operational conditions. Herein we employ a graphene-capped microvolume array sample platform for scanning

A Benchmark Open-Source Implementation of COSMO-SAC

February 14, 2020
Author(s)
Ian H. Bell, Erik Mickoleit, Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec, Cornelia Breitkopf, Andreas J?ger
The COSMO-SAC modeling approach has found wide application in a range of industries due to its good predictive capabilities. While UNIFAC is in general more accurate than COSMO-SAC, the UNIFAC model contains many adjustable parameters and cannot be used if

Heat capacity and decomposition of rimantadine hydrochloride

January 30, 2020
Author(s)
Ala Bazyleva, Yauheni Paulechka, Dzmitry H. Zaitsau, Andrey V. Blokhin, Gennady J. Kabo
Heat capacities of antiviral drug rimantadine hydrochloride in the crystalline state were measured by adiabatic calorimetry and differential scanning calorimetry in the temperature range from (7 to 453) K. A broad low-enthalpy solid-state phase anomaly was

Anomaly in the Virial Expansion of IAPWS-95 at Low Temperatures

November 6, 2019
Author(s)
Allan H. Harvey
In the standard reference equation of state for the thermodynamic properties of water, known as IAPWS-95, the fourth virial coefficient D(T) becomes abnormally large in magnitude at temperatures below approximately 300 K. At conditions where a virial

Options for Low-GWP Refrigerants

November 6, 2019
Author(s)
Mark O. McLinden, Andrei F. Kazakov, J S. Brown, Riccardo Brignoli, Ian H. Bell, Piotr A. Domanski
We summarize a systematic examination of possible low-GWP (global warming potential) replacements for the HFC (hydrofluorocarbon) refrigerants currently used in small air-conditioning systems. The methodology identified the optimal thermodynamic parameters

110th Anniversary: Properties of Imidazolium-based Ionic Liquids Bearing both Benzylic and n-Alkyl Substituents

September 4, 2019
Author(s)
Joe W. Magee, Shuai Qian, Kathryn E. O'Harra, Grayson P. Dennis, Richard D. Noble, Jason E. Bara, Alexia Finotello
Reports of imidazolium-based ionic liquids (ILs) with at least one benzylic substituent bound to the imidazolium cation is far less common than the ubiquitous 1-alkyl-3-methylimidazolium ILs ([Cnmim][X]). Yet, there is significant motivation to determining

Thermodynamics of the New Refrigerants

August 24, 2019
Author(s)
Mark O. McLinden
As the refrigeration industry moves towards low-GWP refrigerants the number of acceptable refrigerants is decreasing due to new environmental constraints, but, at the same time, a variety of new options are becoming available. These "new" refrigerants

Thermophysical Properties of Polyol Ester Lubricants

August 20, 2019
Author(s)
Thomas J. Bruno, Tara Fortin, Marcia L. Huber, Arno D. Laesecke, Eric Lemmon, Elisabeth Mansfield, Mark O. McLinden, Stephanie L. Outcalt, Richard A. Perkins, Kimberly N. Urness, Jason A. Widegren
This report summarizes the results of work performed for the Naval Air Warfare Center Aircraft Division by the National Institute of Standards and Technology (NIST), Applied Chemicals and Materials Division on the properties of polyol ester lubricants

The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

August 8, 2019
Author(s)
Arni Sturluson, Melanie Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul G. Chung, Daniel Siderius, Cory M. Simon
Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly

Diaphragmless Single Pulse Shock Tube for High-Temperature Chemical Kinetics Studies

June 3, 2019
Author(s)
William Sean McGivern, Iftikhar A. Awan, Jeffrey A. Manion
Single pulse shock tubes are effective tools for measuring chemical kinetics at high temperatures, typically (900–1400) K. However, the use of a diaphragm for shock generation leads to significant shock-to- shock inconsistencies in temperature for a

Temperature and light intensity effects on the photodegradation of high-density polyethylene

May 11, 2019
Author(s)
Andrew W. Fairbrother, Hsiang C. Hsueh, Jae Hyun Kim, Deborah S. Jacobs, Lakesha N. Perry, David G. Goodwin, Christopher C. White, Stephanie S. Watson, Li Piin Sung
The photodegradation of polymers poses a serious challenge to their outdoor application, and results in significant financial loss due to early or unexpected system failure. A better understanding of their degradation kinetics aids the improvement of

Interlaboratory Comparison of Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) MMeasurements of the Fab fragment of NISTmAb

May 2, 2019
Author(s)
Jeffrey W. Hudgens, Ioannis L. Karageorgos, Elyssia S. Gallagher, Kyle W. Anderson, James J. Filliben, Richard Y. Huang, Guodong Chen, Michael J. Chalmers, Benjamin T. Walters, Jennifer Zhang, John Venable, Caitlin Steckler, In Hee Park, Ansgar Brock, Xiaojun Lu, Ratnesh Pandey, Arun Chandramohan, Ganesh Srinivasan Anand, Sasidhar N. Nirudodhi, Justin Sperry, Jason C. Rouse, James A. Carroll, Kasper D. Rand, Ulrike Leurs, David D. Weis, Mohammed A. Al-Naqshabandi, Tyler S. Hageman, Patrick Wintrode, John D. Lambris, Sarah Urata, George M. Bou-Assaf, Alfonso Espada
Hydrogen-deuterium exchange mass spectrometry (HDX-MS) is an established, powerful tool for investigating protein-ligand interactions, protein folding, and protein dynamics. However, HDX-MS is still an emergent tool for quality control of

Application of the group contribution volume translated Peng-Robinson equation of state to new commercial refrigerant mixtures

April 29, 2019
Author(s)
Ian H. Bell, Jonathan Welliquet, Maria Mondejar, Sylvain Quoilin, Ala Bazyleva, Frederik Haglind
The search of new refrigerants complying with the most recent environmental regulations must be supported by the availability of simple and reliable models for the prediction of their thermophysical behavior, both as pure substances and as mixtures. Cubic
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