The IUPAC Division I on Physical Chemistry consists of 7 Commissions
with a total of 7 X 6 = 42 Titular (TM), 46 Associate Members
(AM) 44 National Representatives (NR) and 40 additional members
within subcommittees. The work is coordinated by the Division
Committee consisting of 7 TM and 4 AM. There is an additional
Subcommittee on Plasma Chemistry attached directly to the Division
Committee with its Chairman as an AM. The seven Commissions cover
different fields of Physical Chemistry. This working force is
engaged in 51 projects some of which are ongoing while most of
them are time-limited between 2 and 12 years.
Access from here the part in this report relevant to one Commission:
I.1 -- I.2 -- I.3
-- I.4 -- I.5 -- I.6
-- I.7
Commission I.1 on symbols, terminology and units
is exceptional in that it deals with Physical Chemistry as a whole and
covers the aspects of terminology, symbols and units of physical quantities.
Its work strongly depends on the recommendations produced in other Commissions
including some from other Divisions of IUPAC (especially II.1, III.2,
III.3, and some commissions from Division V). Its sole project the Revision
of the Green Book: Quantities, Units and Symbols in Physical Chemistry
consists of preparation of the third edition planned for 1999. The typing
of the whole text into a standard computer-readable format (Revtex)
is taking time. It is being carried out under the supervision of M.
Quack and a meeting of I.1 is planned for January 1999 in order to finalize
the text and get it to the printers. The main changes with respect to
the second edition, except for producing the book on a computer, involve
extensions in the field of surface chemistry and the treatment of uncertainties
of measurement.
The largest commission in the Division (I.2)
covers the field of thermodynamics. In the period since the General
Assembly in Geneva it has produced numerous publications covering different
types of work:
Evaluated data compilations
- Electrolyte Solution Data: Book publications in the Dechema
Chemistry Data Series
Electrolyte Data Collection Volume XII.
Viscosities of non-aqueous solutions
Part 3. Alcohols published in 1997
Part 3a. Non-alcohols C1-C3 1997
Part 3b. Non-alcohols C4-C8 1997
- Critical compilation of vapour-liquid critical properties:
6 papers published in the period 1996-98.
- Critical compilation of vapour-liquid critical properties:
papers in preparation for 1999.
- Critical compilation of heat capacities of pure liquids: publications
completed in 1997.
- Critical compilation of activity coefficients at infinite dilution:
publications planned for 1999 and 2000.
- International Thermodynamic Tables of the Fluid State published
by Blackwell Science
- Volume 14 in the series on benzene will be prepared
by 1999.
- Volume 15 in the series on carbon dioxide will be
prepared by 2000.
- Vapour-Liquid Equilibria and Related Properties in Binary
and Ternary Mixtures Mixtures of Ethers, Alkanes, Alkanols
- Workshop 1: July 1996 with 20 papers published Fluid Phase
Equilibria in 1997.
- Workshop 2: July 1998 with several papers to be published
in 1999.
-
- Standards of Viscosity and Thermal Conductivity
Joint meetings with Commission I.2 and ISO re liquid water were
held in 1997/98 and final agreement was reached for accepted
values. Values for other fluids will be prepared by 2000.
- Correlation of Transport Properties of Fluids
The publication of standard accepted values for propane, toluene and
carbon dioxide is planned in 1999 and for water, butane and ethane
in 2000.
- The book Theory and Prediction of Transport Properties got
published by Cambridge University Press in 1997.
Terminology
- Standardised Phase Diagram Nomenclature: Equilibrium for
Vapour-Liquid and Liquid-Liquid
Joint meeting with Commissions I.1 was held in 1997, comments were
received form external reviewers and final draft of manuscript will
be prepared for submission in Pure Appl. Chem. in 1998.
- Standardised nomenclature, symbols and experimental methods
for bond energies.
The second draft is being completed during 1998 and the final manuscript
is expected to be ready for submission in Pure Appl. Chem.
in 1999.
Recommendations and guidelines
- Legendre Polynomials in Chemical Thermodynamics
Joint meetings with Commission I.3 were held in 1997 and the final
drafts of papers for J. Chem. Thermodyn. and Pure Appl. Chem.
will be prepared during 1998.
- Guidelines for Publication of Equations of State
Publications to standardize the field.
I. Pure Fluids. Pure Appl Chem. 69(6), 1237-1249, 1997
II. Fluid Mixtures. The feasibility study is under way.
Conferences
The Rossini Lecture is delivered at each two year meeting
of the International Conference on Chemical Thermodynamics which
the I.2 Commission sponsors and organises. In addition, it arranges
for the nominations and selection of the Rossini Lecturer. The
next lecture will be given at the 16th ICCT meeting in Halifax,
Canada in August 2000 and the project is again under way to get
the nomination and make the selection.
IUPAC Workshop: Thermodynamic and Thermophysical
Properties of Halocarbons - Properties of the new environmentally
safe refrigerants.
The first Workshop will be held in Pisa, Italy in September 1999,
and the second is planned in Fontainebleu, France in 2000.
Monographs
Chemistry for the 21st century
A book entitled Chemical Thermodynamics in the 21st Century
consisting of 27 chapters has been prepared and is with the printers
and publication is expectd in 1999
A new edition of Experimental Thermodynamics Volume
II (1965) is being prepared
- Vol 6: Single Phases is edited by Goodwin, Marsh and Wakeham
10 chapters are defined, authors obtained, first draft of ca.
400 pages is due late in 1999.
- Vol 7: Multiple Phases is edited by de Loos and Weir
10 chapters are defined, authors obtained, first draft of ca.
400 pages is due late in 1999.
A new 1000-pages book entitled Theory of Equations of State
for Fluids and Fluid Mixtures, has been written and all 19
chapters are with the printer (Blackwell Science). Publication
is expected in 1999.
Commission I.2 at its meeting in Porto, Portugal (15th ICCT,
July '98), agreed to enter a Joint IUPAC/CODATA project on Standardisation
of Physico-Chemical Properties: Electronic Data Files with Professor
Kehiaian as the CODATA project officer. From Commission I.2,
the active participants will be Professor Grolier, Drs Stolen,
Deiters and Vogel.
Commission I.3 on Electrochemistry completed
two projects: Spectroelectrochemistry: a survey of in situ spectroscopic
techniques with publication due in Pure Appl. Chem. 70
(7) (1998) and Nanostructures in electrochemistry: in situ local probe
techniques in electrochemistry which resulted in the publication of
a book with the same title by Wiley - Verlag Chemie in March 1998.
In Geneva the commission made a critical assessment of the
unfinished older projects. Two projects will be continued: Measurements
of redox potentials of proteins (F. M. Hawkridge) and Electrocrystallization
and electroplating (M Sluyters-Rehbach, A. A. Milchev). Since
Bulgaria is not represented in IUPAC any more, Milchev could
not contribute as expected. The project will be continued under
the new title and W. Plieth will try to prepare a new draft.
Three new projects: Electrochemistry at the interface between
two immiscible electrolyte solutions (Z. Samec), Electrochemistry
for the environment (Ch. Brett) and State of the art of the waste
water treatment for industrial plating facilities (M. De Vogelaere)
have been started and first draft manuscripts will be discussed
at the off-year meeting in October 1998.
Commission I.4 on Chemical Kinetics has a very
active subcommitte on Gas Kinetic Data Evaluation for Atmospheric Chemistry.
They have an ongoing project and produced two evaluations under IUPAC
sponsorship in the reporting period:
R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr.,
J. A. Kerr (Chairman), M. J. Rossi, J. Troe, Evaluated Kinetic
and Photochemical Data for Atmospheric Chemistry. Supplement
V. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric
Chemistry, J. Phys. Chem. Ref. Data 26 (1997) 509-1011;
{disk version of Summary Table published in Atmos. Environ. 30
(1996) 3903}.
R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr.,
J. A. Kerr (Chairman), M. J. Rossi and J. Troe, Evaluated Kinetic
and Photochemical Data for Atmospheric Chemistry. Supplement
VI. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric
Chemistry, J. Phys. Chem. Ref. Data 26 (1997) 1329-1499.
The subcommitte on evaluation of rate constants for atmospheric
chemistry met in corpore in October 1997 in Vallon de Villars
near Montreux, Switzerland, in order to finalize yet another
Evaluation, namely "Evaluated Kinetic and Photochemical
Data for Atmospheric Chemistry. Supplement VII (Organics)"
and discuss in detail the draft on Supplement VIII on heterogeneous
atmospheric processes. Roger Atkinson indicates that he should
be able to get the manuscript of Suppl VII (Organics) sent off
to J. Phys. Chem. Ref. Data by about the end of June, 1998.
The subcommitte met in June 1998 at the same place in order
to finalize the draft on Supplement VIII, heterogeneous chemistry.
We expect the manuscript submission towards the end of 1998 with
a publication date of early 1999. Part of the delay has to do
with the fact that the secretary of R. Atkinson has to retype
all data sheets.
The next meeting of the IUPAC subcommittee on Data Evaluation
will deal with the planning of additional Evaluation volumes
in light of the possibility of putting information on a specially
dedicated Website. Early indications are that this is more difficult
than expected also in view of considerable quality control and
quality assurance problems. It is likely that the format of presenting
the evaluations is going to change significantly also in light
of changes in involvement of several members of the subcommittee.
Commission I.5 on Molecular Structure and Spectroscopy
is working on 11 projects
- Practical Standards for NMR (R. K. Harris)
A report entitled "Recommendations for NMR nomenclature
A. Nuclear Spin properties and Conventions for Chemical Shifts",
has been reviewed by the Commission. The report contains a table
of consistent NMR reference frequencies for all nuclei, and recommended
definitions of the local chemical shift scale zero values. After
Geneva, it was necessary to reconcile differences with Commission
I.7 which arose because biophysical chemists have to use water
solvent instead of non-aqueous solvents and, hence, different
standards. These differences have been resolved. It was then
necessary to obtain additional detail about some of the measurements.
Much of this has also been done since Geneva, but additional
material from Professor Granger of Strasbourg is still awaited.
The document will be finalized when all of the additional material
has been received. It is hoped to publish the final report in
1999.
- Guidelines for the Presentation of Instrumental Parameters
in Optical and Nuclear Magnetic Resonance Fourier Transform Spectroscopies
(J. E. Bertie, R. K. Harris)
The project is completed apart from publication. Originally,
there were 2 parts of this project. One concerned optical spectroscopy
and one NMR spectroscopy. In Guildford, the NMR part was transferred
to project 150/22/95. The final report concerning optical FTS
was accepted by the Commission in Geneva subject to minor changes.
While these changes were made it became desirable to send the
document to concerned scientists for a final review. This has
been done and the replies are expected by the end of June. The
document will be finished in July and submitted to PAC for publication.
It contains no recommendations about nomenclature and symbols,
so IDCNS is expected to rule that it does not require the extensive
community review. Thus publication is expected in late 1998.
- Nonlinear Spectroscopy for Molecular Structure Determination
(S. Tsuchiya)
The project is completed. The final report of this project
is the 268-page book entitled Nonlinear Spectroscopy for Molecular
Structure Determination edited by R. W. Field, E. Hirota, J.
P. Maier and S. Tsuchiya, published by Blackwell Science, January
1998.
- Parameters and Symbols for use in Nuclear Magnetic Resonance
(R. K. Harris)
The final report of the same title has been published in PAC
69 (1997) 2489 - 2495.
- Spectroscopic Intensities; Related Quantities, Nomenclature,
and Symbols (J. E. Bertie)
An initial draft on which the final report will be based has
been circulated among physical and analytical spectroscopists.
The report will be modified on the basis of the many resulting
discussions. The final report will be submitted to the Commission
at the 1999 General Assembly.
- Spectroscopy under Extreme Conditions of Temperature and
Pressure (A. M. Heyns)
The project leader has been ill, and has been heavily occupied
for the past 9 months organizing the International Conference
on Raman Spectroscopy, ICORS, to be held in Cape Town in August
1999. There has, thus been little progress in this time frame.
It is understood that the first 2 parts of a 3-part project have
been completed. After the ICORS conference, the Commission Chairman
will request that the final reports of these two parts be sent
to Commission members for review and comment. The project is
expected to be completed in 1999.
- Quantities, Terminology and Symbols in Photothermal and Related
Spectroscopies (Noboru Hirota, M. Terazima)
Eight of the leading workers in the field have been asked
to join the project. To date, two have accepted and other acceptances
are anticipated. The original plans for the project have been
further developed and drafts for review, discussion and development
will be commenced in the summer of 1998.
Members of the Subcommittee on Notations and Conventions for
Molecular Spectroscopy have arranged a meeting during the Symposium
on Molecular Spectroscopy, Columbus, Ohio, USA in June 1998.
Two projects are being worked on:
- Notations and Conventions in Molecular Spectroscopy - Part
4. Vibrational-Rotational Spectroscopy (R S McDowell, J K G Watson)
Excellent progress has been made. Robin McDowell has circulated
two drafts for review and discussion, and the second, 36-page,
draft will be discussed at the Columbus 1998 meeting of the Sub-committee.
The final report is expected at or before the 1999 General Assembly
- Notations and Conventions in Molecular Spectroscopy - Part
5. Electronic-Vibrational-Rotational Spectroscopy (J. K. G. Watson,
R S. McDowell)
This project depends heavily on the preceding project. Discussions
have been held, and drafts will be started after the Columbus
1998 meeting of the Subcommittee.
The Subcommittee on Theoretical Chemistry held a useful meeting
at the Austin Symposium on Molecular Structure, March 2-4, 1998.
Work is in progress on two projects:
- Guidelines for the Presentation of Methodological Choices
in the Publication of Computational Results (J. E. Boggs)
This project has evolved to include three parts.
Part A is for ab initio electronic structure calculations.
The final report has been published in Pure Appl. Chem. 70 (1998)
1015-1018, and is being put onto the IUPAC web page. The reprints
will be distributed to journal editors to help them to guide
authors and referees on the appropriate presentation.
Part B is for semi-empirical calculations. A draft
report was reviewed by the Commission in Geneva and is in the
process of revision. Following review by the leading practitioners
in the field, its publication is expected in 1999.
Part C is for molecular dynamics, molecular mechanics
and empirical force-field calculations. It is being pursued in
collaboration with Commission I.7 which initiated a similar project
in Geneva. Dr. Terry Stouch leads the I.7 project and has been
made a member of the Subcommittee to avoid duplication of effort.
- The Computation of Experimental Structure and Properties
of Small Molecules by Ab Initio Calculation (R. Janoschek)
The Commission Chairman has requested that this project be
transferred to the Commission from the Subcommittee. A 79-page
report was reviewed by the Commission in Geneva. Valuable suggestions
were made and have been pursued; among these J. K. G. Watson
of the NRC of Canada was consulted about the effect of the breakdown
of the Born-Oppenheimer approximation on the comparison of computed
and experimental values, and advised that the effect is very
small. The final report is in preparation and will be circulated
to the community and then to the Commission for approval. Publication
is expected in 1999.
The projects/activities of Commission I.6 can
be grouped under the headings: General, Environmental Protection and
Advanced Materials.
General
- Pillared clays and pillared layers (R. Schoonheydt)
Project is focused on nomenclature and characterization and
is forwarded for final refereeing.
Four more preliminary projects have been accepted by Commission
I.6:
- Measurement and Interpretation of Electrokinetic Phenomena
(Gonzalez-Caballero; L. K. Koopal)
To initiate this project a special IUPAC workshop has been
held as part of the Electrokinetic Phenomena Conference in Salzburg
(April 1998). About 25 specialists have attended the workshop
from all over the world. At the workshop the various aspects
of a possible document have been discussed and a preliminary
working party has been established under the chairmanship of
Gonzalez-Caballero from the University of Granada. This group
has produced a Feasibility Study Document. This document has
been sent out for review by the Division.
- Recommendations for the use of Atomic Force Microscopy in
the Direct Measurements of Colloidal Forces (J. Ralston)
The AFM technique offers the possibility to measure surface forces
between colloid particles. A Feasibility Study Document focused on the
measurement of colloidal interactions using AFM has been prepared by
Ralston, Hayes and Rosenholm and it will be sent out for review to the
Division.
- Colloidal stability and flow properties of concentrated dispersions
(Rosenholm)
This is a new subject; Rosenholm will propose a preliminary
working party and the outline of a feasibility study. The proposed
project has relevance for ceramics and many other fields where
concentrated suspensions are used.
Environmental Protection
Environmental Protection: Surface, Colloid and Catalytic
Aspects (J. Ralston)
This project comprised the involvement in 3 meetings: (1)
"Colloids in the Aquatic Environment" (Gregory, London
1992, proceedings: Colloids Surfaces A, 73 (1993); (2) "Soil
Pollution" (Iyer, Madras 1994); (3) "Environmental
Catalysis" (Misono, Tokyo 1995, proceedings: Catalysis Today,
35, 1-2, (1997). The project is now ended.
- Colloid Chemical and Catalytic Processes for the control
and Protection of Environmental Pollution (L. K. Koopal, M. Misono,
I. Dékány)
This project has been centered on the IUPAC sponsored International
Conference "Interfaces Against Pollution" (Koopal, Wageningen
1997). 130 participants attended the conference. The final task is to
publish the proceedings in Colloids and Surfaces A, 1998. About 50 papers
are offered for review. The majority of these papers has been accepted
and the special issue of Colloids and Surfaces is due before the end
of 1998.
Advanced Materials
- Nomenclature of structural and compositional characteristics
of ordered microporous materials (K. K. Unger, Liebau, Delmon,
R. Schoonheydt)
The title of this project has changed somewhat in the course
of the project. The recommendation document regarding this project
will be sent out for refereeing to the Division.
Two preliminary projects have been accepted by Commission
I.6:
- Nomenclature and Recommendations for the Characterization
of Powders for Advanced Materials Manufacture (R. Schoonheydt)
At the international meeting "Powder characterization
for advanced materials manufacture" (Delmon, Gijon 1997)
a discussion was held regarding an action on this topic, several
attendees of the meeting were willing to contribute to the action.
A feasibility study on this activity is under way. Several older
initiatives of Commission I.6 are joined in this project.
- Recommendation for the Characterization of Inorganic Membranes
This activity is to be carried out as joint project with Commission
IV.3 (Albertsson). A feasibility study will be proposed in the
near future.
IUPAC Strategic Initiative in Materials: An important part
of the projects of Commission I.6 are connected with the preparation
or characterization of new advanced materials. This domain is
not exclusively that of our commission and certainly in this
field collaboration with other Commissions and Divisions through
the Inter Divisional (limited lifetime) working party co-chaired
by Professor John Corish (Inorganic Division) and Professor Robert
Gilbert (Macromolecular Division) is important. All initiatives
regarding new materials have been reported to this working party.
Further collaboration: Other fields of collaboration emerge
with the Commissions on Electrochemistry (e.g., electrochemistry
at interfaces, nanostructures, poisons for catalysts), Fundamental
Environmental Chemistry (see Subcom. E) and Biophysical Chemistry
(e.g., microcalorimetric techniques, the role of adsorption at
interfaces, terminology of liquid vesicles and membranes).
The relatively new Commission I.7 on Biophysical
Chemistry works on 6 projects.
- Recommendations for the presentation of NMR structures of
proteins and nucleic acids (K Wüthrich)
The final document was published in Pure Appl. Chem 70 (1998)
117-142. It will also appear shortly in leading structural journals
Biochemistry, J. Mol. Biol. and J. Biomol. NMR. This document will be
useful and valuable in the standardization of reporting of NMR structures
of proteins, nucleic acids and macromolecules in general.
- Recommendations for reporting the results of computations
in biophysical chemistry (T. Stouch)
The working party has met twice at conferences and plans to
meet again (6 members) with J E Boggs (SC 155) in New Jersey
in autumn 1998 in order to produce (i) an educational paper and
(ii) a draft of recommendations.
- Terminology in the field of lipid vesicles (liposomes) (H.
Hauser)
A 3-day meeting of the six-membered working party was organized
in April 1998. General consensus has been achieved among the
members on most points and a document containing recommendations
on nomenclature and symbols in the field of liposome science
is being drafted.
Three more projects are all expected to be finished at the
General Assembly in 1999:
- Electrochemical biosensors (D. Thévenot),
- Recommendations for the measurement and for the presentation
of results obtained on biological substances with scanning calorimetry
(F Schwarz, H-J Hinz) and
- Nomenclature for lipid mesophases (M. Caffrey).
Tom Cvitas
President Physical Chemistry Division