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ABSTRACT
How do we establish a link between calculation results conducted microscopically and measurable properties on our macroscopic scale on the actual hardware systems engineers wish to control? The objective is twofold: to “validate” the atomic molecular model and predict the properties that are difficult, expensive and time consuming to measure, quickly and precisely. The first step is basically a retroactive loop process, with the molecular model being modified until a convergence between calculated properties and simulated properties is attained. For the engineer, the technical application begins with the second step.
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Hervé TOULHOAT: ENSCP engineer (École nationale supérieure de chimie de Paris) - Doctorate in engineering from ENSMP (École nationale supérieure des mines de Paris) - Habilité à diriger des recherches (Pierre-et-Marie-Curie University, Paris 6) - Professor at the Institut Français du Pétrole, Deputy Scientific Director
INTRODUCTION
The aim of this dossier is to show how a link can be established between the results of calculations carried out on a microscopic scale, i.e. on a representative sample of interacting atoms, and properties that can be measured on our macroscopic scale on the real material systems that the engineer wishes to master.
The objective is normally twofold, with two stages in sequence:
to "validate" the atomistic molecular model, i.e. to ensure that the chemical and structural hypothesis it represents is in line with reality;
quickly and accurately predict properties that are difficult, costly and time-consuming to measure.
The first stage is basically a retroactive loop process, with the molecular model having to be modified until convergence between calculated and simulated properties is achieved. With the second step, the technical application for the engineer begins.
The list of property calculation methods presented in this section reflects, above all, the author's choice, influenced in particular by his experience and personal research orientations. This list is not exhaustive of the possibilities offered by molecular modeling. It does, however, attempt to list the methods most frequently called upon in an industrial R&D context.
This dossier complements the and on the theoretical foundations of molecular modeling. The , after some general considerations, sets out the basic concepts of statistical physics, molecular mechanics and quantum mechanics that are needed to understand the scientific basis of contemporary numerical methods for molecular modeling and simulation. The presents in more detail the range of quantum chemical methods, which includes Hartree-Fock and post-Hartree-Fock methods, on the one hand, and methods based on the theory of the electron density functional, on the other (DFT).
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