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Simplified Coarse-Grained Dynamic Model for Real Gases

Simplified Coarse-Grained Dynamic Model for Real Gases
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摘要 A simplified model is proposed for an easy understanding of the coarse-grained technique and for achieving a first approximation to the behavior of gases. A mole of a gas substance, within a cubic container, is represented by six particles symmetrically moving. The impacts of particles on container walls, the inter-particle collisions, as well as the volume of particles and the inter-particle attractive forces, obeying a Lennard-Jones curve, are taken into account. Thanks to the symmetry, the problem is reduced to the nonlinear dynamic analysis of a SDOF oscillator, which is numerically solved by a step-by-step time integration algorithm. Five applications of proposed model, on Carbon Dioxide, are presented: 1) Ideal gas in STP conditions. 2) Real gas in STP conditions. 3) Condensation for small molar volume. 4) Critical point. 5) Iso-kinetic energy curves and iso-therms in the critical point region. Results of the proposed model are compared with test data and results of the Van der Waals model for real gases. A simplified model is proposed for an easy understanding of the coarse-grained technique and for achieving a first approximation to the behavior of gases. A mole of a gas substance, within a cubic container, is represented by six particles symmetrically moving. The impacts of particles on container walls, the inter-particle collisions, as well as the volume of particles and the inter-particle attractive forces, obeying a Lennard-Jones curve, are taken into account. Thanks to the symmetry, the problem is reduced to the nonlinear dynamic analysis of a SDOF oscillator, which is numerically solved by a step-by-step time integration algorithm. Five applications of proposed model, on Carbon Dioxide, are presented: 1) Ideal gas in STP conditions. 2) Real gas in STP conditions. 3) Condensation for small molar volume. 4) Critical point. 5) Iso-kinetic energy curves and iso-therms in the critical point region. Results of the proposed model are compared with test data and results of the Van der Waals model for real gases.
出处 《Open Journal of Physical Chemistry》 2017年第2期50-71,共22页 物理化学期刊(英文)
关键词 Real Gases COARSE-GRAINED Molecular Dynamics Particles Volume Inter-Particle ATTRACTIVE Forces LENNARD-JONES Curve STEP-BY-STEP Time Integration Algorithm Condensation Critical Point Iso-Kinetic Energy Curves Iso-Therms Van der WAALS Model Real Gases Coarse-Grained Molecular Dynamics Particles Volume Inter-Particle Attractive Forces Lennard-Jones Curve Step-by-Step Time Integration Algorithm Condensation Critical Point Iso-Kinetic Energy Curves Iso-Therms Van der Waals Model
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