Molecular dynamics simulation using hard particles

Allen, Michael; Frenkel, Daan; Talbot, J.

doi:10.1016/0167-7977(89)90009-9

Cited by 125 publications

(80 citation statements)

References 79 publications

(83 reference statements)

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“…Here, the interaction potential is either zero or infinity, so the Metropolis acceptance criterion is particularly simple: all overlapping configurations are rejected, all non-overlapping configurations are accepted. For some models it is possible to carry out molecular dynamics, 9 with careful choice of an appropriate algorithm to predict the next collision in the system and implement the collision dynamics.…”

Section: Types Of Simulation Modelmentioning

confidence: 99%

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Wilson

2007

Chem. Soc. Rev.

105

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This tutorial review covers recent progress in the field of computer simulation of liquid crystals. The development of the main ''molecular-based'' models for liquid crystals is described. These include lattice models, coarse-grained single site models based on hard and soft interaction potentials, atomistic models and multi-site coarse-grained models. A brief historical review is followed by an assessment of some of the new areas in this field, with an emphasis on understanding of molecular structure in liquid crystal phases and the prediction of bulk material properties. The article also looks to link the field of liquid crystal simulation with important developments in areas such as polymer simulation, lyotropic liquid crystals and model membranes.

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Section: Types Of Simulation Modelmentioning

confidence: 99%

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Wilson

2007

Chem. Soc. Rev.

105

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“…This is a situation where computer simulations turned out to be of great assistance. Over the last 10 years Frenkel and coworkers (Frenkel et al 1984Frenkel & Mulder 1985;Frenkel 1987aFrenkel , b, 1988Allen et al 1989;Veerman & Frenkel 1990) have reported ext'ensively on ~imulat~ions of phase behaviour for bot'h hard ellipsoids of revolution and hard spherocylinders. For further details see Allen (this volume), where computer simulations of hard core models are reviewed.…”

Section: Liquid Crystal Phase Transitions In Dispersions Of Thin Hardmentioning

confidence: 99%

Lyotropic colloidal and macromolecular liquid crystals

Lekkerkerker

Vroege

1993

Phil. Trans. R. Soc. Lond. A

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We review the theory of the isotropic—nematic phase transition for solutions of thin hard rods and semi-flexible chain molecules along with the extensions to polydisperse systems and soft interactions. The occurrence of more highly ordered liquid crystal phases (smectic, columnar) in concentrated solutions of colloids and macromolecules is discussed briefly. Experimental results for a number of carefully studied uncharged and charged colloids and macromolecules are compared to theoretical results.

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“…The MD scheme that we use is essentially identical to the one used in offlattice simulations. 23,24 All the distances are scaled with a factor a. In the scaled space the new overlap criterion of Eq.…”

Section: ͑34͒mentioning

confidence: 99%

Tracing the phase boundaries of hard spherocylinders

Bolhuis

Frenkel

1997

The Journal of Chemical Physics

763

884

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We have mapped out the complete phase diagram of hard spherocylinders as a function of the shape anisotropy L/D. Special computational techniques were required to locate phase transitions in the limit L/D→ϱ and in the close-packing limit for L/D→0. The phase boundaries of five different phases were established: the isotropic fluid, the liquid crystalline smectic A and nematic phases, the orientationally ordered solids-in AAA and ABC stacking-and the plastic or rotator solid. The rotator phase is unstable for L/Dу0.35 and the AAA crystal becomes unstable for lengths smaller than L/DϷ7. The triple points isotropic-smectic-A-solid and isotropic-nematic-smectic-A are estimated to occur at L/D ϭ 3.1 and L/D ϭ 3.7, respectively. For the low L/D region, a modified version of the Gibbs-Duhem integration method was used to calculate the isotropic-solid coexistence curves. This method was also applied to the I-N transition for L/DϾ10. For large L/D the simulation results approach the predictions of the Onsager theory. In the limit L/D→ϱ simulations were performed by application of a scaling technique. The nematic-smectic-A transition for L/D→ϱ appears to be continuous. As the nematic-smectic-A transition is certainly of first order nature for L/Dр5, the tri-critical point is presumably located between L/Dϭ5 and L/Dϭϱ. In the small L/D region, the plastic solid to aligned solid transition is first order. Using a mapping of the dense spherocylinder system on a lattice model, the initial slope of the coexistence curve could even be computed in the close-packing limit.

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Molecular dynamics simulation using hard particles

Cited by 125 publications

References 79 publications

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Lyotropic colloidal and macromolecular liquid crystals

Tracing the phase boundaries of hard spherocylinders

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