Search results for " Carl"

Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrog…

2021

The adsorption—for separation, storage and transportation—of methane, hydrogen and their mixture is important for a sustainable energy consumption in present-day society. Graphene derivatives have proven to be very promising for such an application, yet for a good design a better understanding of the optimal pore size is needed. In this work, grand canonical Monte Carlo simulations, employing Improved Lennard–Jones potentials, are performed to determine the ideal interlayer distance for a slit-shaped graphene pore in a large pressure range. A detailed study of the adsorption behavior of methane, hydrogen and their equimolar mixture in different sizes of graphene pores is obtained through ca…

Spinodal decomposition of a two-dimensional model alloy with mobile vacancies

1991

Abstract Monte Carlo simulations are performed for the initial stages of phase separation in a model binary alloy (AB), where unmixing is caused by a repulsive energy between atoms of different kind ( e AA = e BB = e ), and a small fraction c v of mobile vacancies is present (typically c v = 0.04.) Unlike previous work, where interdiffusion was modelled in an unrealistic way by direct interchange of A and B atoms for c v = 0, were use the vacancy mechanism of diffusion: A-atoms may jump to vacant sites with a rate Γ A and B-atoms may jump to vacant sites with a rate Γ B , no direct A–B interchange being permitted. It is shown that the overall time-scale on which phase separation proceeds ty…

Kramers potential study of the Rouse-like dynamics of short alkane chains.

1999

In this work we present a Kramers potential study of the orientational dynamics and shear viscosity of short chain alkanes. In this approach the determination of the orientational relaxation time is reduced to the calculation of static moments of single chain conformations. We study a chemically realistic alkane model that asymptotically produces Gaussian chain conformations by means of a Monte Carlo simulation. Our results are applicable to single chain descriptions of polymer melt dynamics and to the intrinsic viscosity of molecules in a Theta solvent. When we map the unknown time unit of our relaxation time result for one particular chain length and temperature to the value obtained for …

Monte Carlo Simulation of a Homopolymer−Copolymer Mixture Interacting with a Surface: Bulk versus Surface Micelles and Brush Formation

2008

Using Monte Carlo simulations of the bond fluctuation model, we study the formation of micelles in a confined mixture of asymmetric AB-diblock copolymers and homopolymers. The composition of the sphere-forming AB-diblock copolymers is fA = 1/8. The mixture is confined into a thin film. The film surfaces attract the minority component of the diblock with strength, eW. To efficiently sample the micelle size distribution and establish equilibrium between the surface and the bulk, we work in the semigrandcanonical ensemble, i.e. at fixed density and fixed chemical potential difference between the two types of chains, choosing a large incompatibility χN ≃ 100 (strong segregation regime). The com…

Quasi-isoactinic reactor for photocatalytic kinetics studies

2007

Photochemical reactors characterized by almost uniform values of the local volumetric rate of photon absorption (LVRPA), i.e., quasi-isoactinic photoreactors, are particularly suitable for assessing the influence of radiant field intensity in kinetic studies. In this work, Monte Carlo simulations have been performed to obtain LVRPA values in a flat photoreactor irradiated on both sides. This configuration appears to be particularly suitable for obtaining quasi-isoactinic conditions. The influence of catalyst albedo and scattering phase function is assessed, and the conditions for obtaining iso-actinicity are discussed. Finally, these conditions are related to an easy-to-measure parameter, n…

Electric Field Orientation Dependence of Electron Spin Relaxation in Wurtzite GaN

2012

Pressure-induced structural changes in α-MoO3 probed by X-ray absorption spectroscopy

2019

The authors are grateful to Prof. Alain Polian for providing NDAC cell. The research leading to this result has been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. The work was supported by philanthropist MikroTik and administrated by the University of Latvia Foundation.

Methods to Compute Pressure and Wall Tension in Fluids containing Hard Particles

2011

Colloidal systems are often modelled as fluids of hard particles (possibly with an additional soft attraction, e.g. caused by polymers also contained in the suspension). in simulations of such systems, the virial theorem cannot be straightforwardly applied to obtain the components of the pressure tensor. In systems confined by walls, it is hence also not straightforward to extract the excess energy due to the wall (the "wall tension") from the pressure tensor anisotropy. A comparative evaluation of several methods to circumvent this problem is presented, using as examples fluids of hard spheres and the Asakura-Oosawa model of colloid-polymer mixtures with a size ratio $q=0.15$ (for which th…

On the origin of the halo stabilization

2012

Monte Carlo simulations show that charge-regulation alone can cause highly charged zirconium nanoparticles to adsorb to a similarly charged or neutral silica particle and thereby stabilizing the latter. This mechanism, referred to as halo stabilization, is quite general and applicable in a range of systems provided that pH, van der Waals forces, and dissociation constants of the charge-regulating particles are properly chosen. In our modeling we see an overall attraction at low volume fractions of nanoparticles, while at higher a repulsive barrier is created, stabilizing the microparticles and protecting them from aggregation. The charge-regulation mechanism also turns the silica surface fr…

Methodology for assessment of measuring uncertainties of articulated arm coordinates measuring machine

2014

International audience; The Articulated Arm Coordinate Measuring Machines (AACMM) have gradually evolved and are increasingly used in mechanic industry. At present, measurement uncertainties relating to the use of these devices are not yet well-quantified. The work carried out consists on determining the measurement uncertainties of a mechanical part by an Articulated Arm Coordinate Measuring Machine. The studies aiming to develop a model of measurement uncertainties are based on the Monte Carlo method developed in Supplement 1 of the Guide to Expression of Uncertainty in Measurement [1] but also identifying and characterizing the main sources of uncertainty. A Multi-level Monte Carlo appro…