A Monte Carlo study of penetration depth and sampling volume of polarized light in turbid media

Detection depth and sampling volume of polarized light in highly turbid, cylindrically-shaped samples are estimated using pathlength distributions calculated from a polarization-sensitive Monte Carlo model. Due to defined ranges of the polarized light pathlength distribution, the estimated penetration depth and the interrogated volume of the polarization-maintaining photon subpopulation are smaller than those of the whole collected photon population, the latter exhibiting a wider pathlength distribution resulting from multiple scattering. It is also demonstrated that the spatial interrogation extent of polarized light in turbid media is greatly affected by the experimental detection geometry.     

Spatial arrangements of particles with different mobility tendencies in a model glass-former

The use of the isoconfigurational method has enabled one to determine the existence of particles with high and low dynamic propensity (tendency to be mobile) and particles with preferred directionality for motion (directional particles) in supercooled liquids. On the other hand, dynamical studies have shown that the relaxation of such systems evolves by means of rapid crossings between metabasins of the potential energy surface (a metabasin being a group of mutually similar, closely related structures which differ markedly from the ones belonging to other metabasins), as collectively relaxing units (d-clusters) take place. Here we determine the spatial arrangements of such particles in a model three dimensional glass-forming system. We show that both the highest and the lowest propensity particles form compact clusters, which are separated from each other by the high directionality particles. The particles of this interfacial region seem to behave as to help make room for the enhanced (expansion) movement of the high propensity cluster and to keep the local density constant. Finally, we also find that only the high propensity particles (but not the directional ones) exhibit a great tendency to take part in d-cluster events.     

Glass Transition Temperature of Water： from Simulations of Diffusion and Excess Entropy

We report a computer simulation study of the glass transition of water with SP2 potential. The temperature dependences of the diffusion coefficient and the excess entropy on cooling process are calculated. It is found that both the diffusion coefficient and the excess entropy show a break point at 160K. Our results support the viewpoint that the glass transition temperature is 160K. According to the calculated viscosity, we obtain a fragility index of water to be 326, which is much larger than the value accepted before.     

Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon cones

The Monte Carlo method in its grand ensemble variant (GCMC) is used in order to study the hydrogen adsorption (77 K) characteristics of novel carbon structures, namely Carbon Cones (CCs). CCs are conical shaped curved graphitic sheets, with five different apex angles. CC structures with correct bonding topology were developed via atomistic-molecular simulations, while GCMC simulations of hydrogen adsorption were carried out on the five different apex angle structures. Emphasis has been given on the adsorption properties inside the cones and it was found that cone tips are characterized by enhanced adsorbability. The results were also compared with similar calculations on carbon nanotubes.     

A two-dimensional model associating fluid with spherically symmetric intracore square-well shell. Integral equations and Monte Carlo simulation study

The structure and thermodynamics of a monolayer of an associating fluid in the framework of the primitive model of Cummings and Stell is studied by using a two-dimensional approximation. The model permits formation of dimer species for small values of the bonding length parameter, the formation of chains, if the bonding length is slightly larger, and also the vulcanization of species for bonding length values close to the diameter of particles. The structure and thermodynamics of the model that are of interest for statistical mechanics of surface chemical reactions, are studied by computer simulations in the canonical, grand canonical and isobaric ensembles and from the two-dimensional Ornstein—Zernike-like or Wertheim's Ornstein—Zernike integral equation. We have shown that the theory is satisfactory for the case of dimerization if the fluid density is low. For higher densities one must apply a correction for the cavity distribution functions to describe the fraction of unbonded species more adequately. For the case of chain formation the theory just resembles trends following from the simulation data. For the model with vulcanization of species we have obtained the fractions of differently bonded particles and have shown that chemical ordering of species is manifested in the antiphase oscillations of the pair distribution functions of species.     

An investigation of molecular layering at the liquid-solid interface in nanofluids by molecular dynamics simulation

The molecular layering at liquid-solid interface in a nanofluid is investigated by equilibrium molecular dynamics simulation. By tracking the positions of the nanoparticle and the liquid atoms around the spherical nanoparticle, it was found that an absorbed slip layer of liquid is formed at the interface between the nanoparticle and liquid; this thin layer will move with the Brownian motion of the nanoparticle. Through the analysis of the density distribution of the liquid near the nanoparticle it is found that the thickness of the layering is about 0.5 nm under the parameters used in the Letter.     

Exchange bias in a magnetic ordered/disordered nanoparticle system: A Monte Carlo simulation study

We have employed the Monte Carlo (MC) simulation method to gain information on the exchange bias (EB) effect in nanoparticles composed of a ferromagnetic core and a disordered ferrimagnetic shell. The magnetic disorder of the shell affects the EB properties to the extent that they exhibit aging and training effects. The results of our MC simulations are in very good agreement with the experimental findings in a granular system composed of Fe nanoparticles (mean size ∼6 nm) embedded in a Fe oxide matrix confirming that the glassy nature of the shell is responsible for the observed aging and training effects.     

Universal Scaling Law for Atomic Diffusion and Viscosity in Liquid Metals

The recently proposed scaling law relating the diffusion coefficient and the excess entropy of liquid [Samanta A et al. 2004 Phys. Reu. Lett. 92 145901; Dzugutov M 1996 Nature 381 137], and a quasi-universal relationship between the transport coefficients and excess entropy of dense fluids [Rosenfeld Y 1977 Phys. Rev. A 15 2545],are tested for diverse liquid metals using molecular dynamics simulations. Interatomic potentials derived from the glue potential and second-moment approximation of tight-binding scheme are used to study liquid metals.Our simulation results give sound support to the above-mentioned universal scaling laws. Following Dzugutov,we have also reached a new universal scaling relationship between the viscosity coefficient and excess entropy.The simulation results suggest that the reduced transport coefficients can be expressed approximately in terms of the corresponding packing density.     

Solvent and nonlinear effects on the charge renormalization of nanoparticles within a molecular electrolyte model

A general analysis of the effect of the molecular structure of a polar solvent on the effective interactions among suspended charged nanoparticles (macroions up to 30 nm in size) is performed using a simple molecular model for the solvent in the supporting electrolyte. The solvent molecules are modeled as small rods with end point charges of opposite sign and equal magnitude, whereas the small ions are assumed to be point-like. We compare the renormalized charges of the effective pair potentials (EPPs) among the spherical nanoparticles, obtained after contracting the supporting electrolyte, with those obtained from a similar model, which does not include the solvent molecules. The parameters of both models have been adjusted to give the same screening length. The comparison shows that the renormalized charges are overestimated when the molecular structure of the solvent is neglected. This is in agreement with the image charge effect induced by the different permittivities inside and outside the nanoparticles for the model with explicit solvent molecules; an effect that is missing in the model without solvent molecules. A new numerical method allows us to explore macroion diameters much larger than the solvent molecular size.     

Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous siliceous zeolites at room temperature

Zeolites belong to a most prominent class of nanoporous materials which have been considered as potential sorbents for hydrogen storage. The adsorption of hydrogen molecules on purely siliceous zeolites such as ACO, MEP, ASV, ANA, RWY, and RHO, which encompass a range of different pore structures and their chemical compositions has been simulated employing Grand Canonical Monte Carlo (GCMC) procedure for a temperature range of 250-325 K, and a pressure range of 0-10 kbar. The effects of pore structure of zeolites, temperature and pressure on the hydrogen adsorption has been examined. The results clearly show that the number of adsorbed hydrogen molecules at high pressure, only depends on pore diameter, and the temperature effect on the adsorption decreases with decrease in the number of adsorbed of hydrogen molecules.     

Discotic molecules in cylindrical nanopores: A Monte Carlo study

We report Monte Carlo simulations of a model discotic molecule embedded in cylindrical pores. We consider a planar anchoring of the molecules on the surface for two different cylinder radii: R ^* = 5 and R ^* = 10 , in units of the molecular diameter. For both radii, we note that the system is progressively structured in concentric shells when decreasing the temperature. With the small radius, we observe continuous transitions from an isotropic to a nematic phase and then to a crystal one. The radius of the pores is sufficiently small to force the crystal to grow along their main axis. However some orientational discrepancies are observed: some samples present a zigzag configuration. With the big radius, the situation is more complex and it is likely that different scenarios are available. The crystals can be built along the main axis of the cylinders, as for the small radius, but also in any other direction. Thus we observe samples with different orientational domains. In the case of crystals oriented along the nanopore axis, we note that only the first 5 shells close to the wall are sensitive to it.     

Transport in a disordered medium: Analysis and Monte Carlo simulation

We consider a classical stochastic model describing particle transport on a lattice with randomly distributed nearest-neighbor transition rates. Applying an effective medium theory to the model, we determine average properties related to the particle's dynamics ind-dimensions. In particular, we calculate the mean-square displacement, and the fourth moment of the displacement in one-, two- and three dimensions. The results compare favorably with Monte Carlo simulations of the model. We also present preliminary results for the velocity autocorrelation function.An aspect of the bond percolation problem, which is a special case of the stochastic model is investigated; the average inverse cluster size, <N _c ^–1>, is calculated. In one dimension the expression for this quantity is exact and in higher dimensions our results are very accurate not too close to the percolation concentration.     

Monte Carlo simulation of Ising model on decagonal covering structure

We study the Ising model on a two-dimensional quasilattice developed from the decagonal covering structure. The periodic boundary conditions are applied to a patch of rhombus-like covering pattern. By means of the Monte Carlo simulation and the finite-size scaling analysis the critical temperature is estimated as 2.317±0.002. Two critical exponents are obtained being 1/v=0.992±0.003 and η=0.247±0.002, which are close to the values of the two-dimensional regular lattices as well as the Penrose tilings.     

Surfaces with quenched and annealed disordered charge distributions

We consider surfaces with disordered charge distribution. The disorder can be caused by mobile charges, as for example in mixed lipid bilayers, or by weakly charged surfaces where charge regulation takes place (e.g. carboxyl groups). Using Monte-Carlo simulation methods we find for quenched as well as annealed disordered charge distributions counterion densities close to the surface that are significantly larger than for ordered regularly spaced surface ions. Our field-theoretic results agree well with results obtained from Monte-Carlo simulations of the system. Furthermore, we obtain expressions for the effective interaction between charged colloids and charged rods close to a charged surface and discuss the effect of the surface-ion mobility and polarization charges on the interaction. In general, polarization effects as well as surface-ion mobility lead to a weakening of the effective interaction between charged objects.     

Monte Carlo simulation of the reorientation transition in Heisenberg model with dipole interactions

The change of magnetic states in ultrathin films with temperature have been simulated by Monte Carlo method. A Heisenberg model with long-range dipole interactions was adopted in our calculations. The results were qualitatively in good agreement with the experimental phenomena. That is at low temperatures the magnetization is perpendicular to the plane, and at higher temperatures but below the Curie point, the magnetization is mostly within the plane. In between these two regions, the magnetization seems to be suppressed. The simulations show that the loss of magnetization is a consequence of the special magnetic states in which the local domains orientations are reverse with the neighbor ones.     

Monte Carlo simulation of film growth in a phase separating binary alloy model

Using a kinetic Monte Carlo method, we simulate binary film (A_0.5B_0.5/A) growth on an L×L square lattice with the focus on the domain growth behaviour. We compute the average domain area, A(t), as a measure of domain size. For a sufficiently large system, we find that A(t) grows with a power law in time with A(t)∼t^2/3 after the initial transient time. This implies that the dynamic exponent for domain growth with non-conserved order parameter is z=3, a value which was theoretically predicted for the conserved order parameter case. Further analysis reveals that such a power-law behaviour emerges because the order parameter is approximately conserved after the early stage of growth.     

Monte Carlo simulation of photon migration path in turbid media

A new method of Monte Carlo simulation is developed to simulate the photon migration path in a scattering medium after an ultrashort-pulse laser beam comes into the medium.The most probable trajectory of photons at an instant can be obtained with this method.How the photon migration paths are affected by the optical parameters of the scattering medium is analyzed.It is also concluded that the absorption coefficient has no effect on the most probable trajectory of photons.     

Diffusion in a 2D bond percolation model. A Monte Carlo simulation

A Monte Carlo computer simulation of a simple stochastic hopping model is presented. The velocity autocorrelation function and the diffusion coefficient are analyzed and compared with the results obtained by using kinetic theory. The theory and the simulation agree within the statistical error.