Berthelot mixing rule

X = 0.5 or so. Such corrections are commonly found in many other applications of the Lorentz-Berthelot mixing rules. 

Carbon dioxide (CO2) is represented by a single Lennard-Jones bead the interactions between C02-beads are adjusted to reproduce the experimental critical point. A modified Lorentz-Berthelot mixing rule is used to describe the interactions between hexadecane and CO2 beads [82,83] ... 

Parameters for LJ potentials between unlike particles are usually obtained from the LJ potentials for the like-like interactions using Lorentz-Berthelot mixing rules, (o fr+ graphite ... 

To test the above results and determine maximum deliveries from carbons, grand canonical (GCMC) Monte Carlo simulations were performed here for both slit pores and carbon nanotubes, for the case of hydrogen as well as methane storage. The Lennard-Jones model was enployed for the fluid-fluid as well as fluid-solid interactions, using the Lorentz-Berthelot mixing rules, and commonly used parameters listed elsewhere [18]. Isosteric heats were estimated in the simulations following the well-known fluctuation formula [18]. 

The gas transport is assumed to occur by adsorption and diffusion through the interior of (10,10) SWNTs, which have a diameter of 1.356 mn and are representative in many preparation procednres. CH and H2 are considered to be spherical species that interact with each C atom in a nanotube according to the Leimard-Jones potential fimctioa These potentials are assumed to be applicable for the planar graphite surface. CH -CH and H2-H2 interactions are also represented by Lennard-Jones function with standard vhlues for Leimard-Jones parameters for pure species. For the CH4-H2 interaction the parameters were evaluated by the Lorentz-Berthelot mixing rule. 

Most force-fields use the Lorentz-Berthelot mixing rule, however the OPLS force-field is one force-field that utilizes the geometric mixing rule. 

Each atom type i is therefore characterized by three parameters only, a,-, cr, and g, the parameters of the Lennard-Jones potential are then derived using the Lorentz-Berthelot mixing rules ... 

This leaves us wilh a single parameter / with which we describe deviations from the Berthelot mixing rule ... 

Bead-spring model 40, 212, 213, 225, 230 Bennett-Chandler scheme 161 Berendsen 120, 128, 144 thermostat 128 Berthelot mixing rule 35 Bias, configurational 16, 84 Binary mixtures 49-53, 68, 70, 78, 79 compressible 46 fluid 3,16 Blend, isomeric 237 symmetric 26 Blowing agent 57 Bond fluctuation model 15, 20 Boundary conditions, experimentally derived 107,108... 

The Lennard-Jones potential can also be used for interactions between dissimilar atoms. The Berthelot mixing rules can then be used to determine the effective a and e parameters. The effective size parameter in the pairwise interaction potential is determined as the arithmetic average of the sizes of the two atoms ... 

In the original Fowkes model [14], only dispersion component of the surface tension was considered, which is caused by London dispersion force. The London dispersion forces arise from the interaction of fluctuating electronic dipoles with induced dipoles in neighboring atoms or molecules [15], It exists in all type of materials and always presents as an attractive force at the liquid-solid interface. The work of adhesion from dispersion interaction has been proved thermodynamically to take the form of the geometric mean according to the Berthelot mixing rule [17, 18]. 

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