Parallelized event chain algorithm for dense hard sphere and polymer systems

نویسندگان

  • Tobias A. Kampmann
  • Horst-Holger Boltz
  • Jan Kierfeld
چکیده

We combine parallelization and cluster Monte Carlo for hard sphere systems and present a parallelized event chain algorithm for the hard disk system in two dimensions. For parallelization we use a spatial partitioning approach into simulation cells. We find that it is crucial for correctness to ensure detailed balance on the level of Monte Carlo sweeps by drawing the starting sphere of event chains within each simulation cell with replacement. We analyze the performance gains for the parallelized event chain and find a criterion for an optimal degree of parallelization. Because of the cluster nature of event chain moves massive parallelization will not be optimal. Finally, we discuss first applications of the event chain algorithm to dense polymer systems, i.e., bundle-forming solutions of attractive semiflexible polymers.

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

Monte Carlo simulation of dense polymer melts using event chain algorithms.

We propose an efficient Monte Carlo algorithm for the off-lattice simulation of dense hard sphere polymer melts using cluster moves, called event chains, which allow for a rejection-free treatment of the excluded volume. Event chains also allow for an efficient preparation of initial configurations in polymer melts. We parallelize the event chain Monte Carlo algorithm to further increase simula...

متن کامل

Why Is Seldom Zero for Polymer-Solvent Mixtures

Typical good nonpolar solvents for nonpolar polymers have values of the Flory interaction parameter of 0.3 or higher. This is striking since miscible nonpolar polymer blends exist with well-matched solubility parameters and resulting very small values of 10-2 or less. Using a cell model, it has been previously argued that there is a generic contribution to in polymer-solvent systems of about 0....

متن کامل

Event-chain Monte Carlo algorithm for continuous spin systems and its application

The event-chain Monte Carlo (ECMC) algorithm is described for hard-sphere systems and general potential systems including interacting particle system and continuous spin systems. Using the ECMC algorithm, large-scale equilibrium Monte Carlo simulations are performed for a three-dimensional chiral helimagnetic model under a magnetic field. It is found that critical behavior of a phase transition...

متن کامل

A new theory for polymer/solvent mixtures based on hard-sphere limit

Based on hard-sphere limit of binary mixtures with different molecular size of components a theory has been developed for calculating activities of solvents in polymer/solvent mixtures. The theory considers various chain configurations for polymer molecules, varying from extended chain to the coiled chain. According to this theory the activity of solvent can be calculated from molecular weights...

متن کامل

Effects of Solvent on Polymer Chain Dimensions: A Born-Green-Yvon Integral Equation Study

The equilibrium properties of a tangent-hard-sphere polymer chain in a hard sphere monomer solvent are studied using a Born-Green-Yvon integral equation in conjunction with a two-site solvation potential. The solvation potential is constructed using low density results for a hard-sphere trimer in a hard sphere solvent. The BGY equation has been solved for polymers of lengths up to 100 for a ran...

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:
  • J. Comput. Physics

دوره 281  شماره 

صفحات  -

تاریخ انتشار 2015