Search results for "Simulations"
showing 10 items of 288 documents
Time evolution of size and polydispersity of an ensemble of nanoparticles growing in the confined space of AOT reversed micelles by computer simulati…
2005
The time dependence of size and polydispersity of an ensemble of nanoparticles growing in the confined space of water-containing AOT reversed micelles has been investigated by computer simulations. It has been found that, in a wide time range, the mean nanoparticle size can be described by power laws whose exponent is critically dependent on the efficiency of the intermicellar material exchange process while the nanoparticle polydispersity increases with time. From the analysis of all the disentangled effects arising from the variation of internal and external parameters provided by simulations, useful suggestions for a better and rationale control of the nanoparticle synthetic procedure ar…
Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy
2018
It seems natural to assume that defects at mineral surfaces critically influence interfacial processes such as the dissolution and growth of minerals in water. The experimental verification of this claim, however, is challenging and requires real-space methods with utmost spatial resolution, such as atomic force microscopy (AFM). While defects at mineral-water interfaces have been resolved in 2D AFM images before, the perturbation of the surrounding hydration structure has not yet been analyzed experimentally. In this Letter, we demonstrate that point defects on the most stable and naturally abundant calcite (10.4) surface can be resolved using high-resolution 3D AFM-even within the fifth h…
From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes
2021
In recent years and with the achievement of nanotechnologies, the development of experiments based on carbon nanotubes has allowed to increase the ionic permeability and/or selectivity in nanodevices. However, this new technology opens the way to many questionable observations, to which theoretical work can answer using several approximations. One of them concerns the appearance of a negative charge on the carbon surface, when the latter is apparently neutral. Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in low or ultra-high confinement. …
High-temperature X-ray absorption spectroscopy study of thermochromic copper molybdate
2019
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2017/5 and SJZ/2018/1 realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. The work was also supported by philanthropist MikroTik and administrated by the University of Latvia Foundation . The experiment at the Elettra synchrotron was performed within the project No. 20150303 .
Thermal disorder and correlation effects in anti-perovskite-type copper nitride
2017
This work has been supported by the Latvian National Research Program IMIS2. The EXAFS experiment has been financed from the European Community's Seventh Framework Programme under grant agreement No. 226716 (Project I-20100098 EC). J.T. also gratefully acknowledges support from the National Science Foundation under the DMREF program Grant No. CHE-1534184.
Numerical Simulations of Nanogel Synthesis Using Pulsed Electron Beam
2019
In this work, a new method for numerical simulation of the radiation chemistry of aqueous polymer solutions exposed to a sequence of electron pulses is presented. The numerical simulations are based on a deterministic approach encompassing the conventional homogeneous radiation chemistry of water as well as the chemistry of polymer radicals. The multitude of possible reactions in the macromolecular system is handled by allowing for a large number of macromolecular species. The speciation of macromolecular species is done to account for variations in molecular weight, number of alkyl radicals per chain, number of peroxyl radicals per chain, number of oxyl radicals per chain, and number of in…
Monte Carlo analysis of polymer translocation with deterministic and noisy electric fields
2012
AbstractPolymer translocation through the nanochannel is studied by means of a Monte Carlo approach, in the presence of a static or oscillating external electric voltage. The polymer is described as a chain molecule according to the two-dimensional “bond fluctuation model”. It moves through a piecewise linear channel, which mimics a nanopore in a biological membrane. The monomers of the chain interact with the walls of the channel, modelled as a reflecting barrier. We analyze the polymer dynamics, concentrating on the translocation time through the channel, when an external electric field is applied. By introducing a source of coloured noise, we analyze the effect of correlated random fluct…
Analysis of multipactor RF breakdown in a waveguide containing a transversely magnetized ferrite
2016
In this paper, the multipactor RF breakdown in a parallel-plate waveguide partially filled with a ferrite slab magnetized normal to the metallic plates is studied. An external magnetic field is applied along the vertical direction between the plates in order to magnetize the ferrite. Numerical simulations using an in-house 3-D code are carried out to obtain the multipactor RF voltage threshold in this kind of structures. The presented results show that the multipactor RF voltage threshold at certain frequencies becomes considerably lower than for the corresponding classical metallic parallel-plate waveguide with the same vacuum gap
Electronic properties of carbon nanotubes under torsion
2012
A computationally-effective approach for calculating the electromechanical behavior of SWNTs and MWNTs of the dimensions used in nano-electronic devices has been developed. It is a mixed finite element-tight-binding code carefully designed to realize significant time saving in calculating deformation-induced changes in electrical transport properties of the nanotubes. The effect of the MWNT diameter and chirality on the conductance after mechanical deformation was investigated. In case of torsional deformation results revealed the conductance of MWNTs to depend strongly on the diameter, since bigger MWNTs reach much earlier the buckling load under torsion their electrical conductivity chang…
CFD prediction of bubble behavior in two-dimensional gas-solid fluidized beds
2009
This work focuses on the computational fluid dynamics (CFD) simulation of a laboratory-scale, two-dimensional fluidized bed and the relevant experiments in order to validate the prediction capability of the adopted codes and models. Both experimental and computational quantitative data were analyzed by means of an original digital image analysis technique, allowing for coherent comparison of computational and experimental results. In particular, this work analyzes the capability of the CFD simulations in predicting the fluctuating behavior of bubbling fluidized beds by means of frequency analysis of bubble-related phenomena.