Thermodynamic Database for Pure Substances IVTANTHERMO-OnlineJoint Institute for High Temperatures of RAS
,
Izhorskaya 13, bld 2, Moscow 125412
,
Russia00000002
Development of the IVTANTHERMO-Online information system is discussed including the corresponding thermodynamic database for pure substances, bibliographic database, user interface and supplementary software. In contrast to numerous thermodynamic databases for engineers, the IVTANTHERMO-Online is meant as a database for researchers, so that scientists from different institutions can contribute to the database extension and regular updates.
thermodynamic propertiesdatabasepure substances-
Introduction
Thermodynamic databases play an essential role in a wide range of applications such
as rocket engine engineering, nuclear power, chemical technology, metallurgy,
resource usage, waste recycling, etc. The IVTANTHERMO information system [
1
]
based on the reference book [
2
] has made a significant contribution to the
accumulation of thermodynamic data. It has been developed since 1966 in the Institute of High
Temperatures of the Academy of Sciences of the USSR. Initially it was focused at
thermodynamics of the rocket fuel combustion products but later the area of its
applicability was extended substantially. Nowadays the development is continued in the
Laboratory for Thermophysical Databases of JIHT RAS.
The thermodynamic databases are being developed in many research centers [
3–7
].
Some of them are united into international organizations such as SGTE [
8
]. Typically,
the information from these databases is not open and provided for a fee. The most
well-known open web resource is the NIST WebBook [
3, 9
] which provides access to
a part of information about thermodynamical properties, thermochemical data, energy
spectra of ions, vibrational and rotational spectra of molecules, etc.
In the course of the IVTANTHERMO system development a set of requirements
was formulated that any fundamental thermodynamic database or a reference book
should fulfill [
1
]. Fitting to these requirements is used to distinguish between the
“critical reference books” or “expert level databases” and the databases compiled
from different sources and providing information “as is” without references, clear
identification of the calculation procedures and evaluation of its reliability and
accuracy. The goal of further IVTANTHERMO development is to keep adherence to the
requirements [
1
] using at the same time contemporary technologies to make the
system more functional, user friendly and accessible by different kinds of researchers.
2
2.1
IVTANTHERMO Database Development
IVTANTHERMO-Online Project
The first version of the IVTANTHERMO ran on the HP3000 hardware system
whereas the subsequent versions were implemented for PC as “INVATHERMO for
DOS” and “INVATHERMO for Windows” software packages. The later was
distributed since the end of 1990s [
10
]. Nowadays it includes information about more than
3400 substances, formed of 96 chemical elements, as well as supplementary software
for analysis of experimental results, data fitting, calculation and estimation of
thermodynamical functions and thermochemistry quantities.
Recently a next generation of the IVTANTHERMO database and related software
is proposed called “IVTANTHERMO-Online” [
11
] (Fig. 1). It has the following main
features:
• Modern user-friendly web interface with client-server architecture for remote
access of users and contributors.
• Regular data updates with a full history of all changes.
• Two-level scheme of new data submission and assessment by an expert committee.
• Storing original tables of data (experimental or simulation results) with the
information about data sources, methods of processing and fitting, fundamental
constants.
• Detailed bibliography information for all data sources.
• Integration with the existing codes for calculation of the thermodynamical
functions.
• Substance search by names, chemical elements, chemical formula, CAS and InChi
numbers and substance categories.
• Extensible database design.
• Online calculation services (chemical composition, etc).
2.2
Revision Control System
One of the key features that can make the IVTANTHERMO-Online a collaboration
platform is the ability to store multiple revisions of the thermodynamic data in the
similar way that it is done in the contemporary version control systems such as Git,
Subversion, etc. The data are slit into blocks, each block is an elementary unit for
tracking revisions. The block can include, for instance, the thermodynamic properties
of a particular substance in a given phase or basic properties of a molecule.
A user that can contribute to the database is called as an “expert”. The experts have
additional rights to add or edit the data for a group of substances assigned by the site
administrator. After adding or editing, a new block of data is created and marked as
unchecked or preliminary (see Fig. 2). Then the expert can continue to edit the data
creating, if needed, additional versions of the data block. Finally, the new data are
submitted to the expert committee that checks the data and possibly accepts it as a
new recommended version that becomes visible at the web site for all users.
As seen from Fig. 3 all the versions that have been recommended earlier are stored
in the database and available for users. It allows users to find what has been changed,
when the changes have been accepted, who was an expert and what was the reason for
the changes (appearance of new experimental data, better approximation, etc).
Moreover, the database is designed to store additional metadata for each data block
which may include comments, original experimental data, bibliography, full papers
and preprints. Storage of these metadata increases usability and reproducibility of the
main data and allows new experts to get full information of previous studies when the
data is to be updated.
Contributor action
Adding a new data block
by an expert
Editing the new block of
data
Acceptance by an expert
committee
DB change
Creation of a new
preliminary version of data
Creation of the next
preliminary version of data
Publication for users as a
next recommended
version, old recommended
version is moved to an
archive
Archive version 1Archive version N-1Recommended version NNew version N+1 by expert #1New version N+3 by expert #1New version N+2 by expert #2Available for users and experts
(read-only)
Available for
experts only
(read-write)
Fig. 3. Storing of multiple revisions of the same data block in the IVTANTHERMO-Online
database
2.3
Supplementary Software for Experts
Traditionally the thermodynamic data for substances in the condensed and gaseous
states are treated separately. The partition functions of a molecular gas can be
obtained from either molecular constants or direct solution of the Schrödinger equation
based on the interatomic potential calculated by quantum chemistry or other
approaches [
12, 13
]. On the contrary, ab initio calculations of the thermodynamic
properties of solid and liquid substances which provide reasonable accuracy are rather
challenging and there are few of them in the literature. Therefore, assessment of the
thermodynamic properties of a condensed matter is based typically on the statistical
analysis of direct measurements of enthalpy increments and/or heat capacity including
estimation of initial data error, robust statistics, examining phase transition areas and
approximation of the measured values with appropriate analytical dependencies [
14,
15
].
Figs. 4 and 5 present the corresponding supplementary software packages that is
being developed in JIHT RAS. These packages are to be used by experts for
assessment of experimental or ab initio data and updating the database. They include
comparison of different experimental measurements, weighted approximation, estimation
of errors, etc. It is planed that the IVTANTHERMO-Online system will include the
web version of these codes which will allow experts to perform the whole research
cycle online storing the intermediate results and all the metadata in the same database
and sharing them with each other.
Fig. 4. CondensedThermoFit package [
15
] for assessment of the thermodynamic properties
of substances in the condensed state
Approximationorinterpolationofpotentialcurves
Interatomic interaction potential energy
Hulbert-Hirschfelder modificationoftheMorsefunction
Partition Function
LEVEL [
5
]
Partition function
Partition function
The IVTANTHERMO-Online thermodynamic database is discussed that continues
the series of IVTANTHERMO information systems. It meets both the requirements to
critical reference books and the standards of modern web-based systems. Opposed to
other thermodynamic databases it keeps track of the old versions of data, contains full
information on data sources and methods of data processing. Supplementary
thermodynamic data processing software should allow experts to add or update information
in the database without using external codes.
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