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Search Publications by: Eugene Paulechka ()

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Displaying 1 - 25 of 74

Evaluation of Formation Enthalpies of C3 and C4 Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass-Spectroscopy, and High-Level Ab Initio Calculations

February 7, 2024
Author(s)
Eugene Paulechka, Andrei F. Kazakov
The enthalpies of formation of brominated C3–C4 hydrocarbons were critically evaluated using experimental data sources ranging from classical thermodynamics methods to modern high-precision mass spectrometry and reported in a time span of a century. The

Prediction of Sustainable Aviation Fuel Properties for Liquid Hydrocarbons from Hydrotreating Biomass Catalytic Fast Pyrolysis Derived Organic Intermediates

April 11, 2023
Author(s)
Suphat Watanasiri, Kristiina Iisa, Eugene Paulechka, Earl Christensen, Chris Muzny, Abhijit Dutta
Catalytic fast pyrolysis (CFP) of wood, woody residues, and agricultural waste has the potential to produce organic liquid intermediates that can be hydroprocessed to sustainable aviation fuels (SAF). In this article we present results of property

Uncertainty

February 1, 2023
Author(s)
Robert D. Chirico, Eugene Paulechka, Vladimir Diky, Ala Bazyleva
N/A

Towards improved FAIRness of the ThermoML Archive

February 28, 2022
Author(s)
Demian Riccardi, Zachary Trautt, Ala Bazyleva, Eugene Paulechka, Vladimir Diky, Joe W. Magee, Andrei F. Kazakov, Scott Townsend, Chris Muzny
The ThermoML archive is a subset of Thermodynamics Research Center (TRC) data holdings corresponding to cooperation between NIST TRC and five journals: Journal of Chemical Engineering and Data (ISSN: 0021-9568), The Journal of Chemical Thermodynamics (ISSN

Ion transport across solid-state ion channels perturbed by directed strain

April 28, 2020
Author(s)
Alex Smolyanitsky, Alta Y. Fang, Andrei F. Kazakov, Eugene Paulechka
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS2. When the pore-containing membrane is subject to uniaxial tensile strains applied in

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

ENTHALPY OF FORMATION OF AQUEOUS HYDROFLUORIC ACID: REVISION NEEDED?

November 7, 2019
Author(s)
Yauheni Paulechka, Andrei F. Kazakov
Accurate enthalpies of formation of hydrofluoric acid in the gas and liquid states as well as in aqueous solutions are critical for reduction and interpretation of combustion calorimetry data for fluorinated compounds. Analysis of current recommendations