Abstract
«Immediately after World War II, the increase in power of computers provided a way to reconsider the question raised by the atomic hypothesis and addressed by Maxwell and Boltzmann in the 19th century: how to determine the macroscopic properties of gases and liquids, knowing that they are composed of large numbers of atoms which obey Newton’s equations of motion, assuming that they interact via a given force law.
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Notes
- 1.
L. Verlet , Chimères et Paradoxes, Les Éditions du Cerf, Paris, 2007, p. 124 and pp. 174–175.
- 2.
D. Levesque , J.P. Hansen , The origin of computational Statistical Mechanics in France, European Physics Journal H 44, 37, 2019.
- 3.
E. Thiele , Equation of State of Hard Spheres, Journal of Chemical Physics 39, 474, 1963; M. Wertheim , Exact Solution of the Percus -Yevick Integral Equation for Hard Spheres, Physical Review Letters 10, 321, 1963.
- 4.
J.L. Lebowitz , J.K. Percus , L. Verlet , Ensemble Dependence of Fluctuations with Application to Machine Computations, Physical Review 153, 250, 1967.
- 5.
L. Verlet , Computer “Experiments” on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules, Physical Review 159, 98, 1967.
- 6.
Nematic indicates the class of liquid crystals for which the orientation of the molecules is ordered, but not their positions. A nematic liquid crystal flows like a liquid, but has similar optical properties to a crystal.
- 7.
Lyotropic liquid crystals are substances which, when dissolved in a suitable solvent, assume the typical ordering of liquid crystals.
- 8.
I.R. McDonald , K. Singer , Machine Calculation of Thermodynamic Properties of a Simple Fluid at Supercritical Temperatures, Journal of Chemical Physics 47, 4766, 1967.
- 9.
I.R. McDonald , K. Singer , Calculation of Thermodynamic Properties of Liquid Argon from Lennard-Jones Parameters by a Monte Carlo Method, Discussions of Faraday Society 43, January 1967.
- 10.
In truth, a paper was published by E.B. Smith and K.R. Lea in Nature in May 1960 with the title A Monte Carlo Equation of State for Mixtures of Hard-Sphere Molecules, and this was followed 2 years later by another paper by the same authors, on the same topic. However, these two papers met with very limited success.
- 11.
Nitration reactions are chemical reactions involving the group –NO2, derived from nitric acid (HNO3).
- 12.
I. McDonald , private communication to Giovanni Ciccotti , July 2018.
- 13.
The epic of the Jews forced to flee German territories just before and during World War II has been told in an unpublished manuscript, found in an abandoned trunk in Konrad’s house by his son Peter. The latter translated and published the book, written by Moriz Scheyer, an arts editor for one of Vienna’s principal newspapers. The book tells the story of his adventures and contains detailed information about the fate of the Singer family: M. Scheyer, Asylum: A Survivor’s Flight from Nazi-Occupied Vienna Through Wartime France”, Little, Brown and Company, 2016.
- 14.
K. Singer , I.R. McDonald , Examination of the Adequacy of the 12-6 Potential for Liquid Argon by Means of Monte Carlo Calculations, Journal of Chemical Physics 50, 2308, 1969.
- 15.
K. Singer , L.V. Woodcock , Thermodynamic and Structural Properties of Liquid Ionic Salts obtained by Monte Carlo Computation. 1. Potassium Chloride, Transactions of the Faraday Society 67, 12, 1971.
- 16.
S. Brush , H. L. Sahlin , E. Teller , Monte Carlo Study of a One-component plasma. I., Journal of Chemical Physics 45, 2102, 1966.
- 17.
E.M. Gosling , I.R. McDonald , K. Singer , On the calculation by molecular dynamics of the shear viscosity of a simple fluid, Molecular Physics 26, 1475, 1973.
- 18.
W.T. Ashurst, W.G. Hoover , Argon Shear Viscosity via a Lennard-Jones Potential with Equilibrium and Nonequilibrium Molecular Dynamics, Physical Review Letters 31, 206, 1973; W.G. Hoover , W.T. Ashurst, Nonequilibrium Molecular Dynamics, Advances in Theoretical Chemistry 1, 1, 1975.
- 19.
I. McDonald , private communication to Giovanni Ciccotti , July 2018.
- 20.
K. Singer , A. Taylor, J.V.L. Singer, Thermodynamic and structural properties of liquids modelled by ‘2-Lennard-Jones centres’ pair potentials, Molecular Physics 33, 1757, 1977.
- 21.
I.R. McDonald , NpT-ensemble Monte Carlo calculations for binary liquid mixtures, Molecular Physics 23, 41, 1972.
- 22.
D.J. Adams, Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid, Molecular Physics 29, 307, 1975.
- 23.
K. Binder , H. Rauch , Calculation of spin-correlation functions in a ferromagnet with a Monte Carlo Method, Physics Letters 27A, 247, 1968.
- 24.
This and the following quotations from K. Binder , private communication to G. Ciccotti , July 2018.
- 25.
K. Binder , H. Rauch , Numerische Berechnung von Spin-Korrelationsfunktionen und Magnetisierungskurven von Ferromagnetica, Zeitschrift für Physik 219, 201, 1969.
- 26.
K. Binder , A Monte Carlo Method for the calculation of the magnetization of the classical Heisenberg model, Physics Letters 30A, 273, 1969.
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Battimelli, G., Ciccotti, G., Greco, P. (2020). Molecular Simulation Arrives in Europe. In: Computer Meets Theoretical Physics. The Frontiers Collection. Springer, Cham. https://doi.org/10.1007/978-3-030-39399-1_4
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