1 Important Developments in the History of Ionic Liquids …
15
A few months later in January 2004, the task group met in Delft, The Netherlands,
to discuss a work plan. Dr. Magee led that meeting with a presentation of NIST’s
vision and approach, which was approved by the task group. After the task group
meeting, a NIST team was assembled and led by Dr. Magee and Dr. Michael Frenkel.
Thermodynamics Research Center (TRC) group members (Qian Dong, and Drs.
Robert Chirico, Andrei Kazakov, Chris Muzny, and Vladimir Diky) and Experimental
Properties of Fluids group members Professor Ken Marsh (guest scientist) and Dr.
Widegren were responsible for different aspects of the work. The team met about
once per week and, between meetings, new data (and metadata) were captured from
about ten primary journals and about twelve secondary journals, which were queried
monthly for data in the scope of the project. The team also ensured that classic
published papers had been well covered. NIST/TRC’s in-house archive, known as
SOURCE, had been conceived for molecular substances and their mixtures, not ionic
substances. However, the NIST team modified SOURCE by expanding its scope to
include ionic compounds by, for example, permitting searches to proceed by a specific
ion and by adding impurity specifications for water and for halides. The team decided
to retain the structure of SOURCE in the ionic liquids database, called ILThermo,
shorthand for ionic liquids thermophysical properties. Dr. Kazakov wrote a simple
computer code that would port data from SOURCE to ILThermo. The porting step was
conducted on a frequent basis. In July 2006, NIST hosted THERMO International
2006, the world’s most comprehensive conference on thermophysical properties, in
Boulder, Colorado. It was natural that the time was right to publicly release ILThermo.
On July 31, 2006, ILThermo Version 1.0 was released with holdings of 18,000 data
points.
ILThermo is best described as a web-based, open-access database that provides
data and metadata from published experimental studies of ionic liquids, including
numerical values of thermophysical properties, chemical structures, measurement
methods, sample purity, critically evaluated standard uncertainties of property values, and other significant measurement details. Since its public release in 2006, the
quantity of data stored in ILThermo has doubled five times, and in May 2018, the
database stored 561,000 data points. In addition to this prodigious growth, ILThermo
has been released in Version 2.0 [72], which is keyed on the chemical structure of
each chemical species curated. This feature brings inherent advantages to users of
the database. At this writing, ILThermo continues to see significant usage (~15,000
annual users) by practitioners in this field. In addition to researchers and educators,
usage data indicate that engineers in industry are using ILThermo to search and
retrieve thermophysical properties and phase behavior data for use in engineering
applications.
The successful outcomes of both IUPAC projects were, in no small part, due to the
task group leaders, the late Professor Kenneth Marsh and the late Professor Kenneth
Seddon, whose intellect, leadership, and collegiality are deeply missed by all who
worked with them.
15
A few months later in January 2004, the task group met in Delft, The Netherlands,
to discuss a work plan. Dr. Magee led that meeting with a presentation of NIST’s
vision and approach, which was approved by the task group. After the task group
meeting, a NIST team was assembled and led by Dr. Magee and Dr. Michael Frenkel.
Thermodynamics Research Center (TRC) group members (Qian Dong, and Drs.
Robert Chirico, Andrei Kazakov, Chris Muzny, and Vladimir Diky) and Experimental
Properties of Fluids group members Professor Ken Marsh (guest scientist) and Dr.
Widegren were responsible for different aspects of the work. The team met about
once per week and, between meetings, new data (and metadata) were captured from
about ten primary journals and about twelve secondary journals, which were queried
monthly for data in the scope of the project. The team also ensured that classic
published papers had been well covered. NIST/TRC’s in-house archive, known as
SOURCE, had been conceived for molecular substances and their mixtures, not ionic
substances. However, the NIST team modified SOURCE by expanding its scope to
include ionic compounds by, for example, permitting searches to proceed by a specific
ion and by adding impurity specifications for water and for halides. The team decided
to retain the structure of SOURCE in the ionic liquids database, called ILThermo,
shorthand for ionic liquids thermophysical properties. Dr. Kazakov wrote a simple
computer code that would port data from SOURCE to ILThermo. The porting step was
conducted on a frequent basis. In July 2006, NIST hosted THERMO International
2006, the world’s most comprehensive conference on thermophysical properties, in
Boulder, Colorado. It was natural that the time was right to publicly release ILThermo.
On July 31, 2006, ILThermo Version 1.0 was released with holdings of 18,000 data
points.
ILThermo is best described as a web-based, open-access database that provides
data and metadata from published experimental studies of ionic liquids, including
numerical values of thermophysical properties, chemical structures, measurement
methods, sample purity, critically evaluated standard uncertainties of property values, and other significant measurement details. Since its public release in 2006, the
quantity of data stored in ILThermo has doubled five times, and in May 2018, the
database stored 561,000 data points. In addition to this prodigious growth, ILThermo
has been released in Version 2.0 [72], which is keyed on the chemical structure of
each chemical species curated. This feature brings inherent advantages to users of
the database. At this writing, ILThermo continues to see significant usage (~15,000
annual users) by practitioners in this field. In addition to researchers and educators,
usage data indicate that engineers in industry are using ILThermo to search and
retrieve thermophysical properties and phase behavior data for use in engineering
applications.
The successful outcomes of both IUPAC projects were, in no small part, due to the
task group leaders, the late Professor Kenneth Marsh and the late Professor Kenneth
Seddon, whose intellect, leadership, and collegiality are deeply missed by all who
worked with them.