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Soft core models

Equation of states, self-diffusion constants, velocity autocorrelation functions v. Comparisons are made with the result of the hard-core system. Diffusion constants of Kr and Lennard-Jones system are found to be well fitted by the soft-core model. Journal of the Physical Society of Japan 60 pp. Journal of the Physical Society of Japan 67 pp. Journal of the Physical Society of Japan 76 12 pages. Progress of Theoretical Physics Vol. Oxford University Press is a department of the University of Oxford. It furthers the University's objective of excellence in research, scholarship, and education by publishing worldwide. Sign In or Create an Account.
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View research View latest news Sign up for updates. A novel mesoscopic simulation model is proposed to study the liquid crystal phase behavior of the anisotropic rodlike particles with a soft repulsive interaction, which possesses a modified anisotropic conservative force type used in dissipative particle dynamics. The influences of the repulsion strength and the particle shape on the phase behavior of soft rodlike particles are examined. In the simulations, we observe the formation of the nematic phase and smectic-A phase from the initially isotropic phase. Moreover, we find that shorter soft rodlike particles with anisotropic repulsive interactions can form a stable smectic-B phase. Our results demonstrate that the soft anisotropic purely-repulsive potential between the rodlike particles can reflect the interaction nature between soft rodlike particles in a simple way and is sufficient to produce a range of ordered LC-like mesophases. This is a preview of subscription content, log in to check access. Rent this article via DeepDyve. Goodby JW. Optical activity and ferroelectricity in liquid crystals.

Numerical and analytical studies of the onset of percolation in high-aspect-ratio fiber fiber systems such as nanotube reinforced polymers available in the literature have consistently modeled fibers as penetrable, straight, capped cylinders, also referred to as spherocylinders. In reality, however, fibers of very high-aspect ratio embedded in a polymer do not come into direct physical contact with each other, let alone exhibit any degree of penetrability. Further, embedded fibers of very high-aspect ratio are often actually wavy, rather than straight. In this two-part paper we address these critical differences between known physical systems, and the presently used spherocylinder percolation model. In Paper I we evaluate the effect of allowing penetration of the model fibers on simulation results by comparing the soft-core and the hard-core approaches to modeling percolation onset. We use Monte Carlo simulations to investigate the relationship between percolation threshold and excluded volume for both modeling approaches. Our results show that the generally accepted inverse proportionality between percolation threshold and excluded volume holds for both models. We further demonstrate that the error introduced by allowing the fibers to intersect is non-negligible, and is a function of both aspect ratio and tunneling distance. Thus while the results of both the soft-core model and hard-core assumptions can be matched to select experimental results, the hard-core model is more appropriate for modeling percolation in nanotubes-reinforced composites. The hard-core model can also potentially be used as a tool in calculating the tunneling distance in composite materials, given the fiber morphology and experimentally derived electrical percolation threshold.

View research View latest news Sign up for updates. A novel mesoscopic simulation model is proposed to study the liquid crystal phase behavior of the anisotropic rodlike particles with a soft repulsive interaction, which possesses a modified anisotropic conservative force type used in dissipative particle dynamics.

The influences of the repulsion strength and the particle shape on the phase behavior of soft rodlike particles are examined. In the simulations, we observe the formation of the nematic phase and smectic-A phase from the initially isotropic phase. Moreover, we find that shorter soft rodlike particles with anisotropic repulsive interactions can form a stable smectic-B phase.

Our results demonstrate that the soft anisotropic purely-repulsive potential between the rodlike particles can reflect the interaction nature between soft rodlike particles in a simple way and is sufficient to produce a range of ordered LC-like mesophases. This is a preview of subscription content, log in to check access. Rent this article via DeepDyve. Goodby JW. Optical activity and ferroelectricity in liquid crystals.

Science , , — Kato T. Self-assembly of phase-segregated liquid crystal structures. Wilson MR. Progress in computer simulations of liquid crystals. Int Rev Phys Chem , , — Functional liquid-crystalline assemblies: self-organized soft materials.

Angew Chem Int Ed , , 38— Care CM. Computer simulation of liquid crystals. Rep Prog Phys , , — Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties. Chem Soc Rev , , — Ilnytskyi JM. Molecular models in computer simulation of liquid crystals. J Mol Liq , , 21— Zewdie H.

Computer simulation studies of liquid crystals: A new Corner potential for cylindrically symmetric particles. J Chem Phys , , Cinacchi G. Phase behavior of wormlike rods. Phys Rev E , , Computer simulations and theory of polymer tethered nanorods: the role of flexible chains in influencing mesophase stability.

Soft Matter , , 5: — Computer simulation of charged hard spherocylinders. Zannoni C. Molecular design and computer simulations of novel mesophases. J Mater Chem , , — Computer simulation of apolar bent-core and rodlike molecules. Coarse-grained simulation of amphiphilic self-assembly. An investigation of soft-core potentials for the simulation of mesogenic molecules and molecules composed of rigid and flexible segments.

Comput Phys Commun , , — Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation. Xia J, Zhong C. Self-assembly of two agents in a core-shell-corona multicompartment micelle studied by dissipative particle dynamics simulations. Macromol Rapid Commun , , — Liquid-crystalline ordering in rod-coil diblock copolymers studied by mesoscale simulations. Microphase separation and liquid-crystalline ordering of rod-coil copolymers. A dissipative particle dynamics description of liquid-crystalline phases.

Methodology and applications. Li D-W. Bond-angle-potential-dependent dissipative particle dynamics simulation and lipid inverted phase. J Phys Chem B , , — Bates M, Walker M. Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases. A new anisotropic soft-core model for the simulation of liquid crystal mesophases.

A coarse-grained simulation study of mesophase formation in a series of rod-coil multiblock copolymers. Phys Chem Chem Phys , , — Cuesta JA, Frenkel D. Monte Carlo simulation of two-dimensional hard ellipses. Phys Rev A , , — Rowan SJ. Polymer self-assembly: Micelles make a living.

Nat Mater , , 8: 89— Wang X, Guerin G. Cylindrical block copolymer micelles and co-micelles of controlled length and architecture. Shell-cross-linked cylindrical polyisoprene-b-polyferro-cenylsilane PI-b-PFS block copolymer micelles: one-dimensional 1D organometallic nanocylinders.

J Am Chem Soc , , — Hillmyer MA. Micelles made to order. A columnar phase of dendritic lipid-based cationic liposome-DNA complexes for gene delivery: hexagonally ordered cylindrical micelles embedded in a DNA honeycomb lattice.

Cylindrical micelles of wormlike polyelectrolytes. Langmuir , , — Wormlike aggregates from a supramolecular coordination polymer and a diblock copolymer. Ordered packing of soft discoidal system. Simulation model for hierarchical self-assembly of soft disklike particles. Fodi B, Hentschke R. Simulated phase behavior of reversibly assembled polymers. Thermodynamic consistency in dissipative particle dynamics simulations of strongly nonideal liquids and liquid mixtures.

Constant-pressure simulations with dissipative particle dynamics. J Chem Phys, , Computer Simulation of Liquids. Oxford: Clarendon Press, Molecular dynamics with coupling to an external bath. Computer-simulation studies of diskotic liquid crystals. Phys Rev E , , — Frenkel D, Eppenga R. Evidence for algebraic orientational order in a two-dimensional hard-core nematic. Polson JM, Frenkel D. First-order nematic-smectic phase transition for hard spherocylinders in the limit of infinite aspect ratio. Phys Rev E , , R—R Monte Carlo simulation of smectic liquid crystals and the electroclinic effect: The role of molecular shape.

Computer simulation studies of anisotropic systems. The phase behavior and structure of a Gay-Berne mesogen. Stability of smectic phases in the Gay-Berne model. Numerical study of a calamitic liquid-crystal model: Phase behavior and structure. Two-dimensional chiral model for liquid crystals, bent hard needles: A Monte Carlo simulation.

Gabriel AT. Molecular graphics of convex body fluids.



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