A new set of Monte Carlo moves for lattice random-walk models of biased diffusion

Gauthier, Michel G.; Slater, Gary W.

doi:10.1016/j.physa.2005.02.015

Cited by 6 publications

(5 citation statements)

References 20 publications

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“…Such is the case for strong external fields, when collective moves in the direction of the field dominate the dynamics. 20,21 We have also found ͑by an additional analysis͒ that no strong forces act in our simulations between successive monomers along the chain. Finally, we note that our simulations are carried out under athermal conditions, a fact which excludes possible dynamical artifacts, as have been reported in low temperature simulations.…”

Section: Last Adsorption Event and Scalingsupporting

confidence: 53%

Irreversible adsorption of tethered chains at substrates: Monte Carlo study

Descas

Sommer

Blumen

2006

The Journal of Chemical Physics

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The irreversible adsorption of single chains grafted with one end to the surface is studied using scaling arguments and computer simulations. We introduce a two-phase model, in which the chain is described by an adsorbate portion and a corona portion formed by nonadsorbed monomers. The adsorption process can be viewed as consisting of a main stage, during which monomers join by "zipping" (along their order in the chain) the surface, and a late stage, in which the remaining corona collapses on the surface. Based on our model we derive a scaling relation for the time of adsorption t(M) as a function of the number M of adsorbed monomers; t(M) follows a power law, M(alpha), with alpha > 1. We find that alpha is related to the Flory exponent nu by alpha = 1 + nu. Using further scaling arguments we derive relations between the overall time of adsorption, the characteristic time of adsorption (given by the crossover time between the main and the last stage of adsorption), and the chain length. To support our analysis we perform Monte Carlo simulations using the bond fluctuation model. In particular, the sequence of adsorption events is very well reproduced by the simulations, and an analysis of the various density profiles supports our theoretical model. Especially the loop formation during adsorption clearly shows that the growth of the adsorbate is dominated by zipping. The simulations are also in almost quantitative agreement with our theoretical scaling analysis, showing that here the assumption of a linear relation between Monte Carlo steps and time is well obeyed. We conclude by also discussing the geometrical shape of the adsorbate.

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Section: Last Adsorption Event and Scalingsupporting

confidence: 53%

Irreversible adsorption of tethered chains at substrates: Monte Carlo study

Descas

Sommer

Blumen

2006

The Journal of Chemical Physics

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“…In a non-vanishing field, the correct dispersion coefficient can be obtained by varying the time step (making it a random number) [106]. If a constant time step is desired (as is the case for the numerically exact algorithm that we describe next), the MC moves themselves must be modified [106,107].…”

Section: Methods For Particlesmentioning

confidence: 99%

Modeling the separation of macromolecules: A review of current computer simulation methods

et al. 2009

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Theory and numerical simulations play a major role in the development of improved and novel separation methods. In some cases, computer simulations predict counterintuitive effects that must be taken into account in order to properly optimize a device. In other cases, simulations allow the scientist to focus on a subset of important system parameters. Occasionally, simulations even generate entirely new separation ideas! In this article, we review the main simulation methods that are currently being used to model separation techniques of interest to the readers of Electrophoresis. In the first part of the article, we provide a brief description of the numerical models themselves, starting with molecular methods and then moving towards more efficient coarse-grained approaches. In the second part, we briefly examine nine separation problems and some of the methods used to model them. We conclude with a short discussion of some notoriously hard-to-model separation problems and a description of some of the available simulation software packages.

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“…The mathematical model was developed from the 3D coffee-ring simulation [19] with the additional use of the BRW approach [25][26][27] coupled with DLCA mechanics [28], allowing the cluster-cluster aggregation process [29] to occur. The main advancement over the previous study [19] is in the extension of the simulations into the parameter range where cluster-cluster aggregation becomes intensive and suppresses the coffee-ring effect.…”

Section: Modelmentioning

confidence: 99%

Crossover from the coffee-ring effect to the uniform deposit caused by irreversible cluster-cluster aggregation

2015

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The coffee-ring effect for particle deposition near the three-phase line after drying a pinned sessile colloidal droplet has been suppressed or attenuated in many recent studies. However, there have been few attempts to simulate the mitigation of the effect in the presence of strong particle-particle attraction forces. We develop a three-dimensional stochastic model to investigate the drying process of a pinned colloidal sessile droplet by considering the sticking between particles, which was observed in the experiments. The Monte Carlo simulation results show that by solely promoting the particle-particle attraction in the model, the final deposit shape is transformed from the coffee ring to the uniform film deposition. This phenomenon is modeled using the colloidal aggregation technique and explained by the "Tetris principle," meaning that unevenly shaped or branched particle clusters rapidly build up a sparse structure spanning throughout the entire domain in the drying process. The influence of the controlled parameters is analyzed as well. The simulation is reflected by the drying patterns of the nanofluid droplets through the surfactant control in the experiments.

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A new set of Monte Carlo moves for lattice random-walk models of biased diffusion

Cited by 6 publications

References 20 publications

Irreversible adsorption of tethered chains at substrates: Monte Carlo study

Irreversible adsorption of tethered chains at substrates: Monte Carlo study

Modeling the separation of macromolecules: A review of current computer simulation methods

Crossover from the coffee-ring effect to the uniform deposit caused by irreversible cluster-cluster aggregation

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