Numerical Techniques to Study Complex Liquids

Frenkel, Daan

doi:10.1007/978-94-011-0065-6_9

Cited by 6 publications

(3 citation statements)

References 143 publications

(166 reference statements)

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“…The local moves either act on intramolecular degrees of freedom (1-bond rotations, 2-bond rotations and 3-bond rotations) (108) or generate random displacements of selected atoms (32)(33)(34)(35). A variety of larger-scale MC moves have also been considered: the slithering snake or reptation move (108)(109)(110)(111), where one randomly cuts a bond from the end of a chain end and attempts to re-attach it to the other end; configurational bias moves [ (112)(113)(114)(115); for a review see (116)] where an entire section of a chain is cut and then randomly regrown; the pivot move (108,(117)(118)(119) used for single-chain simulations; concerted rotation moves around several bonds in a chain (120)(121)(122); and connectivity altering moves (123,124), in which a chain end attaches to a monomer on another chain, cutting off one of the two parts of the original chain. Another class of MC methods is defined through altering the thermodynamic ensemble for the simulation from the canonical one to, for example, a semi-grand-canonical ensemble (125)(126)(127)(128)(129), which is used for blend simulations and where the identity of a chain is switched to the other species pertaining to a probability given through a fixed chemical potential difference between the two species.…”

Section: Classical Monte Carlomentioning

confidence: 99%

Molecular and Mesoscale Simulation Methods for Polymer Materials

Glotzer

Paul

2002

Annu. Rev. Mater. Res.

205

135

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Polymers offer a wide spectrum of possibilities for materials applications, in part because of the chemical complexity and variability of the constituent molecules, and in part because they can be blended together with other organic as well as inorganic components. The majority of applications of polymeric materials is based on their excellent mechanical properties, which arise from the long-chain nature of the constituents. Microscopically, this means that polymeric materials are able to respond to external forces in a broad frequency range, i.e., with a broad range of relaxation processes. Computer simulation methods are ideally suited to help to understand these processes and the structural properties that lead to them and to further our ability to predict materials properties and behavior. However, the broad range of timescales and underlying structure prohibits any one single simulation method from capturing all of these processes. This manuscript provides an overview of some of the more popular computational models and methods used today in the field of molecular and mesoscale simulation of polymeric materials, ranging from molecular models and methods that treat electronic degrees of freedom to mesoscopic field theoretic methods.

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Section: Classical Monte Carlomentioning

confidence: 99%

Molecular and Mesoscale Simulation Methods for Polymer Materials

Glotzer

Paul

2002

Annu. Rev. Mater. Res.

205

135

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“…There are many books and review articles dealing with MC techniques for condensed matter simulation, for example [33][34][35][36]; here we summarise the method in its simplest form, taking the canonical ensemble as an example. The aim is to calculate weighted averages over phase space of the form:…”

Section: Monte Carlo Simulationmentioning

confidence: 99%

“…Configuration bias Monte Carlo (CBMC) [35) attempts to overcome this problem by means of reptation-like moves, which traverse phase space more rapidly whilst still sampling the same ensemble.…”

Section: Versus MDmentioning

confidence: 99%

Computer simulation of liquid crystals

Allen

Brown

Warren

1996

J. Phys.: Condens. Matter

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Computer simulations, using the molecular dynamics and Monte Carlo techniques, and employing simple molecular models, yield insight into general features of phase equilibria, structure, and dynamics of liquid crystals. Here, results are reported from extensive simulations of the Gay-Berne family of molecular models, in which potential parameters are adjusted to vary the molecular length-to-width ratio in a systematic way. Attention is paid to the characterization of nematic, smectic-A and smectic-B phases as functions of these parameters.A simulation study of the approach to the isotropic-nematic phase transition, using a large system size and lengthy runs on the T3D parallel supercomputer, is described. Spatially longranged collective orientational correlations develop in the isotropic phase, close to the transition. The direct correlation function has been calculated for these systems, and remains short-ranged, as expected, as the transition is approached. The simulation results are compared with the density functional analysis of isotropic instability relative to the nematic phase.

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MonteCarlo Simulations for Polymers

Pablo

Escobedo

1998

Encyclopedia of Computational Chemistry

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Numerical Techniques to Study Complex Liquids

Cited by 6 publications

References 143 publications

Molecular and Mesoscale Simulation Methods for Polymer Materials

Molecular and Mesoscale Simulation Methods for Polymer Materials

Computer simulation of liquid crystals

MonteCarlo Simulations for Polymers

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