A5005760386- Chemical Thermodynamics and Molecular Structure
- Phase Equilibria and Thermodynamics
- Surfactants and Colloidal Systems
- Thermodynamic properties of mixtures
- Material Dynamics and Properties
- Clay minerals and soil interactions
- Crystallization and Solubility Studies
- NMR spectroscopy and applications
- Spacecraft and Cryogenic Technologies
- Methane Hydrates and Related Phenomena
- Polymer Nanocomposites and Properties
- Hydrocarbon exploration and reservoir analysis
- Ionic liquids properties and applications
- Liquid Crystal Research Advancements
- Spectroscopy and Quantum Chemical Studies
- Pickering emulsions and particle stabilization
- Thermal and Kinetic Analysis
- Process Optimization and Integration
- Enhanced Oil Recovery Techniques
- Atmospheric and Environmental Gas Dynamics
- Computational Drug Discovery Methods
- Theoretical and Computational Physics
- Advanced Control Systems Optimization
- Geology and Paleoclimatology Research
- Metallurgical Processes and Thermodynamics
National Institute of Standards and Technology
2012-2024
Material Measurement Laboratory
2017-2024
National Institute of Standards
2011-2022
Korea University
2010
NTL Institute for Applied Behavioral Science
2010
University of Canterbury
2007
University of Colorado Boulder
1990-1996
This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) five major journals in field thermophysical thermochemical properties to improve quality published reports experimental data. The are Journal Chemical Engineering Data, Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, International Thermophysics. history this unique cooperation is outlined, together with an overview software tools procedures that have been...
The development, scope, and functionality of the Web-based ionic liquids database, ILThermo, are described. database is available free to public aims provide users worldwide with up date information from publications experimental thermophysical properties for liquids, including numerical property values, measurement methods, sample purities, purification uncertainties. can be searched in terms ions constituting themselves, their through literature citation
Light scattering and precision calorimetry show that the nematic ordering of octylcyanobiphenyl (8CB) filling connected network pores a silica aerogel does not occur via first-order phase transition characteristic bulk. Rather, is continuous with an orientational correlation length never increasing beyond pore size. The heat-capacity anomly second-order nematic--smectic-A seen in bulk absent or greatly broadened aerogel.
The first full-scale software implementation of the dynamic data evaluation concept {ThermoData Engine (TDE)} is described for thermophysical property data. This requires development large electronic databases capable storing essentially all experimental known to date with detailed descriptions relevant metadata and uncertainties. combination these expert-system software, designed automatically generate recommended based on available data, leads ability produce critically evaluated...
A quality assessment algorithm for vapor−liquid equilibrium (VLE) data has been developed. The proposed combines four widely used tests of VLE consistency based on the requirements Gibbs−Duhem equation, with a check between binary and pure compound vapor pressures. data-quality criterion is developed algorithm, it implemented in software application support dynamic evaluation. predictions (NRTL UNIFAC) were deployed to detect possible anomalies sets. can be applied sets at least three state...
A comprehensive database of experimental and computed data for the viscosity carbon dioxide (CO2) was compiled a new reference correlation developed. Literature results based on an ab initio potential energy surface were foundation in limit zero density temperature range from 100 to 2000 K. Guided symbolic regression employed obtain functional form that extrapolates correctly 0 10 000 Coordinated measurements at low made it possible implement dependence Rainwater-Friend theory...
A new group-contribution approach involving systematic corrections for 1,4-non-bonded carbon-carbon and carbon-oxygen interactions has been proposed. Limits of the applicability method, associated with highly branched structures, were established. Experimental data enthalpies formation in liquid phase, vaporization, gas phase alkanes, alkenes, alkynes, alkylbenzenes, alkanols, ethers, ketones aldehydes, carboxylic acids, esters, carbonates collected critically evaluated through dynamic...
We report the results of a symbolic-regression methodology to obtain both functional form and coefficients for wide-ranging correlation viscosity normal hydrogen. The covers temperature range from triple-point 1000 K pressures up 200 MPa extrapolates in physically reasonable manner 2000 K. estimated uncertainty is 4 % saturated liquid triple point 31 K, with larger deviations as critical region approached. supercritical fluid phase at MPa. For limited 400 0.1 MPa, %.
We have studied, via x-ray scattering, the nematic to smectic-A (NA) translational ordering of liquid-crystal--forming compound octylcyanobiphenyl (8CB) incorporated into pores a silica aerogel. find that aerogel dramatically alters 8CB phase behavior, eliminating NA transition found at T=${\mathit{T}}_{\mathit{N}\mathit{A}}$=33.7 \ifmmode^\circ\else\textdegree\fi{}C in bulk samples and replacing it by short range smectic having correlation length which ${\mathit{T}}_{\mathit{N}\mathit{A}}$...
In this work the molar enthalpy of formation ionic liquid 1-ethyl-3-methylimidazolium dicyanoamide in gaseous phase [C(2)MIM][N(CN)(2)] was measured by means combustion calorimetry and vaporization using transpiration. Available, but scarce, primary experimental results on enthalpies imidazolium based liquids with cation [C(n)MIM] (where n = 2 4) anions [N(CN)(2)], [NO(3)] [NTf(2)] were collected checked for consistency a group additivity procedure. First-principles calculations common...
ThermoData Engine (TDE) is the first full-scale software implementation of dynamic data evaluation concept, as reported recently in this journal. The present paper describes two major enhancements to TDE: (1) generation equation state (EOS) representations on demand and (2) establishment a dynamically updated experimental resource for use critical process. Four EOS formulations have been implemented TDE on-demand evaluation: volume translated Peng−Robinson, modified Sanchez-Lacombe, PC-SAFT,...
ThermoData Engine (TDE) is the first full-scale software implementation of dynamic data evaluation concept, as reported recently in this journal. The present paper describes application concept to thermophysical properties for binary chemical systems. Five activity-coefficient models have been implemented representation phase-equilibrium (vapor-liquid, liquid-liquid, and solid-liquid equilibrium): NRTL, UNIQUAC, Van Laar, Margules/Redlich-Kister, Wilson. Implementation these TDE fully...
Optical study of point disclinations in the two-dimensional director field freely suspended smectic-C liquid-crystal films shows that these defects exhibit Brownian spontanous positional fluctuations.
Abstract Colloidal suspensions of charged latex microspheres in water exhibit liquid-like or crystalline ordering depending on particle interaction and concentration. By virtue large spacing slow dynamics, colloidal systems offer a unique opportunity to study interfacial structure dynamics. This paper presents the first reported experimental nucleation rate density, c, an nonequilibrium (supercooled) liquid crystal order phase transition. Local global observations crystals growing from...
Data quality assessment procedures for various types of phase equilibrium data are reviewed and analyzed. Experimental vapor–liquid (VLE), liquid–liquid (LLE), solid–liquid (SLE), infinite dilution activity coefficients (ACT), excess enthalpy (HE) used interproperty consistency checks, together with relevant properties pure compounds. These essential validation experimental development high prediction correlation models. A single framework involving tests all equilibria is proposed, an...
Aqueous mixtures of the synthetic clay mineral Laponite and cetyltrimethylammonium bromide (CTAB) in dilute suspension have been investigated by small-angle neutron scattering (SANS) dynamic light (DLS). The SANS intensity pattern from pure is consistent with that disks or platelets diameters about 30 nm. After addition CTAB to suspensions, adsorbs on face cationic exchange resulting complex contains excess an amount corresponding four multiples clay's cation capacity (CEC). Contrast...
ThermoData Engine (TDE) is the first full-scale software implementation of dynamic data evaluation concept, as reported recently in this journal. This paper describes application concept to thermodynamic properties for chemical reactions. Reaction evaluated are enthalpies, entropies, Gibbs energies, and equilibrium constants. Details key considerations critical enthalpies formation standard entropies organic compounds discussed relation their calculation reaction properties. Extensions class...
ThermoData Engine (TDE) is the first full-scale software implementation of dynamic data evaluation concept, as reported in this journal. The present article describes background and for new additions latest release TDE. Advances are areas program architecture quality improvement automatic property evaluations, particularly pure compounds. It shown that selection appropriate supports on-demand evaluations through application a readily extensible collection constraints. basis other...
ThermoData Engine (TDE) is the first full-scale software implementation of dynamic data evaluation concept, as reported in this journal. The present paper describes application concept to thermophysical properties for ternary chemical systems. method involves construction Redlich-Kister type equations individual (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) activity coefficient models phase equilibrium (vapor-liquid liquid-liquid equilibrium)....
The ThermoML Archive is a subset of Thermodynamics Research Center (TRC) data holdings corresponding to cooperation between NIST TRC and five journals: Journal Chemical Engineering Data (ISSN: 1520-5134), 1096-3626), Fluid Phase Equilibria 0378-3812), Thermochimica Acta 0040-6031), International Thermophysics 1572-9567). from initial (around 2003) through the 2019 calendar year are included. archive has undergone major update with goal improving FAIRness user experience provided by service....
Prediction of fuel properties the jet boiling range product after hydrotreating biomass-derived catalytic fast pyrolysis oil enables research, development, and adoption sustainable aviation fuels (SAF) via pyrolytic conversion.