A computer program for accessing and visualization of thermodynamic and transport property data for chemical compounds and mixtures available at the TRC/NIST ThermoML archive https://data.nist.gov/od/id/mds2-2422. The data collection contains 2.2 million distinct property values (the whole archive can also be downloaded from that link, stored, and accessed from a local storage). The program has been compiled for Windows OS and tested under Windows 10. The operation procedures are described in the embedded Help.

The ThermoData Engine fully implements all major principles of the concept of dynamic data evaluation formulated at NIST?s Thermodynamics Research Center (TRC). Dynamic data evaluation relies on large electronic databases to store the currently known experimental data along with detailed descriptions of relevant metadata and uncertainties. Combining this data with expert software allows the ThermoData Engine to producing data compilations 'to order' which include all major thermophysical properties (such as density, vapor pressure, heat capacity, enthalpies of phase transitions, critical properties, melting and boiling points, etc). As the name of this resource implies, its scope is only pure compounds. For binary mixtures please see NIST ThermoData Engine - Pure Compounds and Binary Mixtures - SRD 103b (https://www.nist.gov/srd/nist-standard-reference-database-103b).

The ThermoData Engine fully implements all major principles of the concept of dynamic data evaluation formulated at NIST?s Thermodynamics Research Center (TRC). Dynamic data evaluation relies on large electronic databases to store the currently known experimental data along with detailed descriptions of relevant metadata and uncertainties. Combining this data with expert software allows the ThermoData Engine to producing data compilations 'to order' which include all major thermophysical properties (such as density, vapor pressure, heat capacity, enthalpies of phase transitions, critical properties, melting and boiling points, etc). As the name of this resource implies, its scope is pure compounds, binary mixtures and reactions. If you are only interested in pure compounds please see NIST ThermoData Engine - Pure Compounds - SRD 103a (https://www.nist.gov/srd/nist-standard-reference-database-103a).

This web application provides free and open access for the broader research community to the experimental planning utilities that are incorporated into ThermoData Engine (TDE) [J. Chem. Inf. Model. 2005, 45, 816-838]. TDE provides recommendations for the relative merit of a proposed measurement via assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods. The web applications provides utilities for the assessment of specific property measurements for pure and binary chemical systems, the broader data needs of pure systems, and recommendations for binary mixture measurements that could extend the current UNIFAC model. The primary focus of this recommendation service is molecular organic compounds. Some common inorganic and organometallic compounds are included, but, in general, polymers, radicals, ions, salt and acid solutions, metals, metal oxides, and inter-metallics are not considered. References NIST Standard Reference Data 103a and 103b.

The Web Thermo Tables (WTT) are a collection of critically evaluated thermodynamic property data for pure compounds with a primary focus on organics. These data were generated through dynamic data analysis, as implemented in the NIST ThermoData Engine software package. Also included are some critically evaluated data from the historical TRC Thermodynamic Tables archive. The Professional Edition contains information on over 28,000 compounds. For a subset of the data focused on commonly-used pure compounds please see the Lite Edition (http://www.nist.gov/srd/nistwebsub2.cfm) .

This web application provides free and open access to literature information contained in the NIST SOURCE Data Archive, and provides an easy-to-use tool for generation of a NIST Literature Report in PDF format, as required by the Journals. The tool is intended to aid researchers and reviewers in determining relevant literature sources for a given experimental measurement; however, it is not intended to replace the comprehensive literature review required by all journals, and no guarantee is made regarding completeness of the information provided. For an analysis of the comparative impact a particular measurement may have, the ThermoPlan: Experimental Planning and Coverage Evaluation Aid for Thermophysical Property Measurements web tool (http://trc.nist.gov/thermoplan/) is recommended.

This library make the process of fitting highly accurate thermodynamic mixture models much easier, facilitating their use by a large swath of the community. A modular Python-based library is developed, with methods for a number of the common operations (loading of data files, adding additional helper data, building a cost function, plotting results, etc.). The user is required to define the cost function, and an example showing how that can be achieved is presented.

This library make the process of fitting highly accurate thermodynamic mixture models much easier, facilitating their use by a large swath of the community. A modular Python-based library is developed, with methods for a number of the common operations (loading of data files, adding additional helper data, building a cost function, plotting results, etc.). The user is required to define the cost function, and an example showing how that can be achieved is presented.

This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters.