Hell or the garden of eden

On 30^th March 1981 I submitted OO104 to Chemical Physics and in this paper pioneered the use of fourth and sixth spectral moments constructed from experimental data. Konrad Singer liked this paper very much, because using data in this dramatically original way showed that there was not a single theory that could begin to describe the moments, they just failed dismally, and that continues to be the state of knowledge now at the time of writing, May 2013, more than thirty years later. Singer immediately saw the importance of this paper, but pearls of wisdom were cast before swine in the EDCL. On the “Animal Farm” the pigs ruled OK, and ate their piglets. The European world of science anxiously looked on, or otherwise turned a blind eye as human nature is very prone to do. There was no intelligence at the EDCL, no ingredients for a renaissance, no vision, no ability to see the importance of new ideas, or even to recognize them. There were complaints about postage and xerox. In such a pointless wilderness the only thing to do is to produce new art, publish as much as one possibly can as long as each new item is a new idea. Teaching is merely an endless repetition of the same old stuff. On 7^th April 1981 OO106 was submitted to Chemical Physics with M. Veerappa and G. J. Davies, developing the new method of OO104. This paper reports work using three interferometers, we had transferred one to Trinity College Dublin, one was situated in the nasty little room to which we had at last been allowed access at the EDCL and one in British Telecom, Martlesham Heath. I remember helping Veerappa take the spectra - again under appalling conditions because there was no fume cupboard and the chemicals used threatened to overwhelm Veerappa. The latter was on leave from Trinity College Dublin and was a strict vegetarian from central India, so it was very difficult to find anything for him to eat after we finished work around nine p.m. My usual fish and chips dive repelled him - he could not even eat an egg.

Also on 7^th April 1981 I submitted OO116 to The Journal of Chemical Physics, reporting the first ever simulation of Langevin functions of various orders. I vividly remember the very first time I realized that my field applied method had produced the Langevin function perfectly. It took some days to twig what was happening, but as I graphed the results one day the proverbial flash of insight occurred. The simulation was able to go far beyond experimentation for the first time in scientific history, and successfully reproduced all orders of Langevin function right out to the point of saturation. I consider this to be one of the best papers that I have produced. Not only is it vividly original, but shows that the field applied molecular dynamics technique can produce a vast amount of dynamical information that neither experiment nor theory can begin to address. From this point onwards in history computer simulation took on a life of its own. From this perspective in time it is amazing how civilization erupted like a spring from such a barren desert, “the pointless, desolate wilderness” of one of my sonnets, the intellectual wilderness that the EDCL had become. About this time I started to write and publish poetry in both languages, Welsh and English. I wrote most of it in the flat at Borth late at night after work and that poetry sums up the EDCL in sharp, critical metaphor. It is in “Autobiography Sonnets” on www.aias.us. The first sonnet sequence was published in the early eighties by “The Salmon” in Galway, Ireland, and they liked it. It is entitled “False Philosophers Fall”, and they fell in 1988. At about that time I was short listed for a professorship at University College Galway and on a preliminary trip to Galway from Trinity College Dublin, picked up “The Salmon” and the Classic “Tain Bo Cuailnge” illustrated in black and white ink drawing.

On 13^th April 1981, at 10 a m., I convened a carefully planned meeting at the Old Library of the EDCL to organize a summer conference on the Delta Project, OO99. A source document has survived of that meeting, and it shows the very great amount of work I put in to the EMLG. At that time there was no internet, so all communication had to be by letter. The meeting was attended by members of my group but was wrecked with insane malice by Graham Williams, who spent the whole time asking for “terms of reference” which had already been made crystal clear. Thereafter as recounted already he was hastily dropped like a red hot stone. The purpose of that 13^tH April meeting was fulfilled on 19^th June 1981 in a well attended international meeting at the National Physical Laboratory at which tenured EDCL staff were excluded. At the 13^th April meeting national EMLG organizers were proposed: H. J. C. Berendsen for the Netherlands; Alain Gerschel of the Nice group for France; Paolo Grigolini for Italy; A. Bellemans for Belgium, Theo Dorfmuller for Germany, Henryk Ratajczak for Poland, and William Coffey for Ireland. The agenda of the 13^tH April meeting was copied to W. J. Orville-Thomas of the European Molecular Spectroscopy Group, Graham Williams of the Dielectrics Society, George Chantry of the National Physical Laboratory, Theo Dorfmuller of ZIF and Karlsruhe, Konrad Singer of the SERC CCP5 grouping and self copied to myself as a member of the Royal Society of Chemistry Thermodynamics and Statistical Mechanics Group that I had been invited to join. I was therefore a member of that RSC group and the British Government SERC CCP5 group (Collaborative Computational Project Five coordinated at Daresbury Laboratory) and attended many meetings and conferences of both groups. I had also discussed the formation of the EMLG with about seventy five leading research groups in Europe, as recorded in point (i) of the 13th April agenda. I also extended my preparatory work with correspondence with the Royal Society and many European scientific societies such as the DFG of Germany, and the European Science Foundation. On one occasion I received a telephone call from the then Shadow Minister for Education, The Right Honourable Tam Dalyell, M. P., and discussed with him the possible formation of an EMLG laboratory in Aberystwyth. I planned the central EMLG laboratory for Switzerland. Since this was an incoming call to a telephone that I had been allocated accidentally, the head of department of EDCL could not complain about the cost of the call, but he had a great time complaining about zerox and postage as usual, and maybe even about the cost of the second hand envelopes that I was asked to use. Periclean Athens was not built with second hand envelopes, but the EMLG was.

On 15^th June 1981, OO105 was submitted to Chemical Physics with Mauro Ferrario and William Coffey. In this paper a cosinal potential was used for the itinerant oscillator, and the far infra red spectrum calculated via the rotational velocity correlation function. This was a good enough paper, but OO104 had essentially destroyed the itinerant oscillator model. Coffey never succeeded in developing an analytical theory that could match the experimental data, neither did anyone else. That summarizes the philosophy of the Delta project, it was a plan for a great cathedral of knowledge, but the times lacked the spirit needed for a Chartres or Cluny or Vezelay. Nearly a thousand years ago they were in advance of our super technical times. By 15^th June 1981 Mauro Ferrario had won a prestigious CNR European Fellowship, recorded in the acknowledgment of the paper, and was on the way to a successful career. He became a full professor in Italy and a director of CECAM in Switzerland (The European Centre for Computations in Atomic and Molecular Physics, a kind of offshoot of EMLG’s computational branch.) On 19^th June 1981 the first EMLG meeting was convened at the National Physical Laboratory (NPL) and was chaired by George Chantry. It was well attended from all over Europe, and importantly for the future of computation, by Prof. Konrad Singer and one other of the SERC CCP5 grouping, Dr. David Fincham. They gave me a copy of the algorithm TETRA which became the mainstay of my later work in computer simulation. At the NPL meeting Chantry volunteered to be first Chairman, Yarwood first Secretary, Birch of the NPL as first treasurer and myself as the first European Coordinator. The plans of the Delta Project were formally taken up by EMLG and a series of EMLG conferences planned. I recall that George Chantry once more urged me to get out of the EDCL. That made plenty of sense to him, but as a Welsh speaker it was my duty to remain in Wales until I was finally kicked out of the University of Wales to IBM Kingston in New York in 1986. Coffey and Rev. Prof. James McConnell of the Dublin Institute for Advances Studies (DIAS) attended the NPL meeting, which made its way into the official history of DIAS. I was duly trotskyized when I was kicked out of the EDCL in Sept 1983, and there is no mention of me at all in the official DIAS history, so here’s putting the record straight. I felt that it would take a great deal more work to bring the Delta Project to fruition, these cats seemed too much like experts at attending meetings. A lot of them put the EMLG in to their CV’s, but left it at that. They would not have built a cathedral, just a glasshouse in the back garden. On the way back from the NPL, outside the tube station at Teddington, Coffey immediately asked for a leading role in EMLG. He was never slow at taking other people’s ideas.

On 7^th July 1981 OO119 was submitted to Advances in Molecular Relaxation and Interaction Processes on the computer simulation of a triatomic with TRI2, and this was an attempt to prepare for the simulation of dichloromethane, one of the molecules of the Delta Project. The data for this as for other papers were stored on nine track magnetic tape for further analysis with the correlation function program written by Ferrario and myself. On 30th July 1981 OO117 was submitted from the EDCL to The Journal of Chemical Physics. This is the first paper in scientific history in which an alternating field is applied to an ensemble of molecules in order to study dispersion and induced birefringence, and again the simulation method pushed far beyond what was and is possible analytically or experimentally. So it makes the hyper complicated work of Coffey and Grigolini and similar analytical theoreticians look pointless, or at best, infinitesimal variations on an out of tune theme, the type of thing that makes your publication record look good and ensures promotion, but makes no advance in knowledge. There was no room for that in the Florence of the early renaissance, it would have been seen as painting too much - two coats of pure white in one afternoon. Nevertheless, I was invited by Stuart Rice around this time to write my first monograph, now considered a classic: “Molecular Dynamics” (Wiley Interscience, New York, 1982) and I decided to invite Gareth Evans, William Coffey and Paolo Grigolini as co authors. In retrospect it was a mistake to invite William Coffey and Paolo Grigolini, but Gareth Evans contributed well with high quality experimental data. So a large part of the summer of 1981 was spent writing this monograph, which runs to 880 pages. Coffey merely ripped wads of material from his Ph .D Thesis, taking huge advantage of my invitation, and Grigolini delivered his material in an almost incomprehensible mess, left to me to clean up. After all, both of them had tenure. Jeremy Jones went crazy with postage complaining, because the manuscript had to be delivered by airmail to New York City. Nonetheless I ploughed through all the heavy waves and cross currents of complaint and the frenzied ambition of others, and the MS was duly delivered on time. Then as now I was a professional to my fingertips and never missed a deadline. The monograph is the well studied OO108 on www.aias.us and was described as a magnificent piece of work by Prof. Sir John Rowlinson at Oxford. Whether he meant it or not is a different thing, but it remains a useful review of the work of that era. It was accompanied by a long review with Colin Reid, OO109, where his excellent work is reviewed in detail.

In mid 1981 several groups across Europe attempted to implement the Delta Project, and some of their efforts are reflected in my papers of this era. OO120 was submitted on 15^th October 1981 with Jagdish Vij, Colin Reid, Mauro Ferrario and Gareth Evans to Advances in Molecular Relaxation and Interaction Processes. This paper reported the temperature dependence of the far infra red spectrum of dichloromethane and analysed it with the algorithms TRI2 and TETRA, for whom Konrad Singer is acknowledged. This paper is the first to record a prestigious University of Wales Fellowship to Gareth Evans, and shows that Colin Reid had moved by that time to Trinity College Dublin. Mauro Ferrario had won a prestigious European Fellowship of the Italian Research Council in open competition. All of these achievements were ignored completely by the EDCL administration, which had probably already decided to “scuttle away” when the EDCL closed, and leave others to their fate. Rats leaving a sinking ship. They never had the slightest intention of being a real administration, and this is where the concept of tenure leads, to corruption, selfishness and mediocrity. OO121 was submitted to the Journal of Molecular Structure about this time, but there is no date of receipt. It is the first paper of Project Delta, dealing with the pressure dependence of the far infra red spectrum of dichloromethane at the three selected state points of the Delta Project. If the project had been completed as planned, data from many techniques would have been used at these same state points. At the time of writing in May 2013 this would be easily possible given the coordination and the spirit of the early renaissance. OO122 was submitted on 30^th October 1981 with W. G. Scaife, J. Vij and Gareth Evans to the Journal of Physics D. It was a routine paper on the dielectric spectroscopy of n alkanes which I wrote in my spare time.

OO123 was submitted on 18^th Nov. 1981 with Ferrario to Advances in Molecular Relaxation and Interaction Processes, and shows that the computer simulation of dichloromethane succeeds in matching the spectrum of that molecule diluted in carbon tetrachloride, but does not succeed in matching the spectrum of the pure liquid. The use of the far infra red and microwave is enough to show up the limitations of both the theory and simulation. OO129 was submitted on 7^th Dec. 1981 to Chemical Physics on the far infra red and Raman spectra of chloroform, one of the three Delta Project molecules with dichloromethane and methyl iodide. This paper shows the strong Polish interest in the Delta Project and I wrote it in co authorship with B. Janik and J. Sciesinski of the Institute of Nuclear Physics in Krakow, E. Kluk, Director of the Institute of Physics of the Silesian University in Katowice, and T. Grochulski of the Institute of Physics of the Polish Academy of Sciences in Warsaw. Edward Kluk visited me as European Coordinator in the EDCL and was intensely nervous, a frightened man. I knew that the Solidarnosz Rising was leading to the great post stalinist thaw in Eastern Europe but this was a first hand experience of the conditions there. Moscicki and Janik had been cut off from Poland a year before, in 1980, and would wait for hours before they could get through by telephone. Soviet tanks were massing on the Polish border, and Cruise missiles and SS missiles were within eight minutes of blowing each other to pieces, along with the rest of society. As usual the latter turned a blind eye on a macroscopic and microscopic scale. Kluk was ignored by the safely tenured EDCL cats, intent on their pensions, nuclear war or not. These Poles had risked cooperating with “western” science, as Kielich had done before them. Kluk quickly paid the price and was arrested by the Polish KGB shortly after he returned from visiting me at Aberystwyth. I heard that he had been denounced by his own colleagues, but I have no way of proving this. Chantry and I decided to do what we could to get Kluk released from a KGB prison where apparently he had been badly mistreated with cold water in mid winter. Again I have no way of proving this but there is no smoke without fire. Chantry probably used his diplomatic contacts, and we were helped by the fact that Kluk was a U. S. dual citizen. Our letter to “The Times” was published and Kluk was released. He left Poland immediately with his family and found a job n North Dakota. Gradually the tensions on the eastern border of Poland subsided, and the rest is history, Soviet tanks were withdrawn and the Cold War tensions ebbed away.

OO126 was submitted by Ferrario and myself to Advances in Molecular Relaxation and Interaction Processes on 6^th January 1982 and this is the first paper in which cross correlation functions were computed from TETRA for dichloromethane. These were computed in the laboratory frame, a few months later I made the major discovery of moving frame cross correlation functions in optically active molecules using an adaptation of TETRA. These cross correlation functions between the fundamentals of motion, translation and rotation, explored completely new territory in a relatively simple way. Any analytical theory of this fundamental phenomenon of physics runs into hyper complexity and many adjustable parameters, but molecular dynamics computer simulation can deal with it easily. I continued to work on this type of phenomenon until the autumn of 1992, when I made an ill judged move to the University of North Carolina in Charlotte under pressure. So the Omnia Opera papers from 6^th. January to early 1992 deal with this subject. Contemporary molecular dynamics simulation programs and computer power can build up a vast catalogue of knowledge using these techniques that I developed in the early eighties with the help of Mauro Ferrario and Konrad Singer, and the SERC CCP5 group. This pioneering theme was continued as part of the Delta Project in OO124, submitted with Mauro Ferrario on 1^st Feb. 1982 to Advances in Molecular Relaxation and Interaction Processes. In OO124 the cross correlation functions of translational and rotational kinetic energy were computed for the first time in science. Of course, each of these papers report something entirely new to science. There are many of them, and I dedicated almost all my time to science.

OO127 was submitted on 1^st March 1982 by Ferrario and myself to Advances in Molecular Relaxation and Interaction Processes and computes correlation times from molecular dynamics simulation. These are compared with data from sources such as quadrupole relaxation, neutron scattering, dielectric relaxation, infra red bandshapes and Rayleigh scattering for dichloromethane. This paper vividly reveals the fundamental lack of knowledge of the liquid state because the experimental correlation times disagree markedly. The Delta Project was intended to bring some order into this fragmentary state of knowledge. Today in May 2013 there has been no advance over this fragmentary state of knowledge in the liquid state because society does not have the will to coordinate science. I think that the waste of time and effort chasing an illusory Higgs boson at CERN typifies the decadence of science, a word which means “knowledge”. On 19^th March 1982 I submitted OO135 to the Journal of Chemical Physics as the fourth part of my pioneering series on field applied computer simulation, reporting second order rise transients and comparing them with the analytical results of Kielich - the Kielich functions. Accurate agreement was found between the simulation and the Kielich functions and I was very pleased with this result because I had successfully pioneered a whole new technique of computer simulation. OO131 was submitted with Mauro Ferrario on 29^th March 1982 to Advances in Molecular Relaxation and Interaction Processes as a paper presented at one of the earliest EMLG Conferences. This was held at the Dublin Institute for Advanced Studies, School of Theoretical Physics, from 19^th to 21^st April 1982. OO131 is an impressive review paper, dealing with the computer simulation of dichloromethane and with experimental results from various techniques available at that time, including: inelastic neutron scattering, far infra red spectra, dielectric relaxation, infra red, Raman and Rayleigh bandshapes, NMR relaxation, light scattering, non linear electrooptics and others. The computer simulations by Ferrario and myself produced atom atom pair distribution functions, auto and cross correlation functions of many kinds, and far infra red spectra. Many more techniques are available now in May 2013, together with vastly greater computer power. The acknowledgment of OO131 shows that Mauro Ferrario was funded by the Italian CNR specifically for the Delta Project, so all was set fair at that time, except for the exigency of human nature.