Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Monte Carlo simulations Boltzmann factor

The effect of temperature in Monte Carlo simulations is primarily to modulate the strength of intermolecular interactions, since temperature enters the simulation only through the Boltzmann factor exp(-AE/kT), where AErepresents a difference in potential... [Pg.97]

In Chapter 2, we saw that the configuration integral is the key quantity to be calculated if one seeks to compute thermal properties of classical (confined) fluids. However, it is immediately apparent that this is a formidable task because it reejuires a calculation of Z, which turns out to involve a 3N-dimensional integration of a horrendously complex integrand, namely the Boltzmann factor exp [-C7 (r ) /k T] [ see Eq. (2.112)]. To evaluate Z we either need additional simplifjfing assumptions (such as, for example, mean-field approximations to be introduced in Chapter 4) or numerical approaches [such as, for instance, Monte Carlo computer simulations (see Chapters 5 and 6), or integral-equation techniques (see Chapter 7)]. [Pg.74]


See other pages where Monte Carlo simulations Boltzmann factor is mentioned: [Pg.320]    [Pg.320]    [Pg.449]    [Pg.516]    [Pg.496]    [Pg.103]    [Pg.220]    [Pg.378]    [Pg.66]    [Pg.108]    [Pg.191]    [Pg.724]    [Pg.395]    [Pg.1197]    [Pg.285]    [Pg.257]    [Pg.339]    [Pg.306]    [Pg.417]    [Pg.433]    [Pg.135]    [Pg.68]    [Pg.448]    [Pg.35]    [Pg.65]    [Pg.174]    [Pg.752]    [Pg.203]    [Pg.357]    [Pg.47]    [Pg.155]    [Pg.234]    [Pg.356]    [Pg.95]    [Pg.162]    [Pg.296]    [Pg.61]    [Pg.186]    [Pg.26]    [Pg.4536]    [Pg.438]    [Pg.186]    [Pg.155]    [Pg.1280]    [Pg.3]    [Pg.78]    [Pg.58]    [Pg.161]   
See also in sourсe #XX -- [ Pg.724 ]




SEARCH



Boltzmann factor

Carlo simulation

Monte Carlo simulation

Monte simulations

© 2024 chempedia.info