Molecular modeling finds its place in the industry: examples of research aiming at the development of new materials, processes and chemical products in the field of energy and environment

作者：Biscay Frederic; Chizallet Celine; Creton Benoit; Fecant Antoine; Ferrando Nicolas; Malfreyt Patrice; Nieto Draghi Carlos; Raybaud Pascal; Rousseau Bernard; Ungerer Philippe^*

来源：Actualite Chimique, 2011, 353-54: 66-73.

• Molecular modeling
• quantum chemistry
• statistical thermodynamics
• molecular dynamics
• Monte Carlo
• catalysis
• zeolites
• biofuels
• hydrogen
• CO(2) capture and storage

Molecular modeling finds its place in the industry: examples of research aiming at the development of new materials, processes and chemical products in the field of energy and environment
Molecular modeling allows today the simulation of materials and fluids at the nanometer scale, if not at the angstrom scale. It is based on the most fundamental laws of quantum mechanics and statistical mechanics. In physical chemistry, this field takes advantage of the important advances in computer speed at moderate cost, of improved algorithms, of more accurate parametrizations and of the availability of user friendly software. It answers the need for explaining phenomena and experiments at the microscopic level. It is therefore not surprising that it finds increasing industrial applications. The field of energy and environment is selected here to illustrate this approach with several examples: structure of amorphous surfaces in heterogeneous catalysis, synthesis of new zeolitic structures for adsorption and catalysis, the use of hydrogen for fuels and chemistry, the thermodynamic of oxygenated organic compounds, interfacial properties of supercritical CO(2), and the viscosity of fuels. These examples allow to consider the diversity of the available methods and of the contributions of this new domain.

• 出版日期2011-8