Grand canonical ensemble simulation studies of polydisperse fluids

نویسندگان

  • Nigel B. Wilding
  • Peter Sollich
چکیده

We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute σ, the state of the system is described by a density distribution ρ(σ) whose form is controlled by the imposed chemical potential distribution μ(σ). We detail how histogram extrapolation techniques can be employed to tune μ(σ) such as to traverse some particular desired path in the space of ρ(σ). The method is applied in simulations of size-disperse hard spheres with densities distributed according to Schulz and log-normal forms. In each case, the equation of state is obtained along the dilution line, i.e. the path along which the scale of ρ(σ) changes but not its shape. The results are compared with the moment-based expressions of Boublik et al (J. Chem. Phys. 54, 1523 (1971)) and Salacuse and Stell (J. Chem. Phys. 77, 3714 (1982)). It is found that for high degrees of polydispersity, both expressions fail to give a quantitatively accurate description of the equation of state when the overall volume fraction is large. Typeset using REVTEX

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers

A novel formalism is presented for simulation of polymers in expanded grand canonical and expanded Gibbs ensembles. Molecular creation and destruction attempts are replaced by transition attempts between states of a tagged chain of variable length. Results are presented for expanded grand canonical simulations of hard-core chain fluids in the bulk and in a slit pore and for expanded Gibbs ensem...

متن کامل

Simulation estimates of cloud points of polydisperse fluids.

We describe two distinct approaches to obtaining the cloud-point densities and coexistence properties of polydisperse fluid mixtures by Monte Carlo simulation within the grand-canonical ensemble. The first method determines the chemical potential distribution mu(sigma) (with the polydisperse attribute) under the constraint that the ensemble average of the particle density distribution rho(sigma...

متن کامل

Calculation of the entropy of binary hard sphere mixtures from pair correlation functions

The evaluation of the entropy of a liquid has wide applications in protein folding, I micelle formation, 2 membrane studies/ the hydrophobic effect,3 ion solvation,4 and other studies of solutions,5-9 but remains a difficult problem, both for computational and analytic statistical mechanics. In this paper we evaluate the nonideal contribution to the entropy of mixing for a simple binary liquid,...

متن کامل

Grand canonical ensemble Monte Carlo simulation of a lipid bilayer using extension biased rotations

The cavity-biased grand-canonical ensemble method was applied to the simulation of a lipid bilayer using an enhanced Monte Carlo sampling technique. The enhancements include controlling the torsion and molecular rotation step size based on the lipid’s conformation and controlling the order of torsion change attempts. It was found that the proposed sampling technique significantly enhances the r...

متن کامل

Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module

We report on a python interface to the GROMACS molecular simulation package, GromPy (available at https://github.com/GromPy). This application programming interface (API) uses the ctypes python module that allows function calls to shared libraries, for example, written in C. To the best of our knowledge, this is the first reported interface to the GROMACS library that uses direct library calls....

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2001