Search results for "Simulation."
showing 10 items of 4779 documents
Structural Characterization of Organics Using Manual and Automated Electron Diffraction
2010
In the last decade the importance of transmission electron microscopic studies has become increasingly important with respect to the characterization of organic materials, ranging from small organic molecules to polymers and biological macromolecules. This review will focus on the use of transmission electron microscope to perform electron crystallography experiments, detailing the approaches in acquiring electron crystallographic data. The traditional selected area approach and the recently developed method of automated diffraction tomography (ADT) will be discussed with special attention paid to the handling of electron beam sensitive organic materials.
The rate of polymerization in two loci reaction systems: VDF-HFP precipitation copolymerization in supercritical carbon dioxide
2011
When the copolymerization of vinylidene fluoride (VDF) and hexafluoropropylene (HFP) is carried out in supercritical carbon dioxide (scCO 2) under heterogeneous conditions, the reaction occurs both in the continuous CO 2-rich phase and in the dispersed polymer-rich phase. The two phases being characterized by different values of reactant concentrations and kinetic parameters, one would expect that the reaction kinetics is affected by the polymer phase holdup in the reactor. However, the reaction rate is almost insensitive to the amount of produced polymer, at least at specific reaction conditions. This apparent contradiction is discussed and clarified in this paper by a series of comparativ…
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…
Spherical polymer brushes under good solvent conditions: molecular dynamics results compared to density functional theory.
2010
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional theory. With increasing chain length the monomer density profile exhibits a crossover to the star polymer limit. The distribution of polymer ends and the linear dimensions of individual polymer chains are obtained, while the inhomogeneous stretching of the chains is characterized by the local persistence lengths. The results on the structure factor of both single chain and full spherical brush as well as the range of applicability of the different theoretic…
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…
Atomistic modeling of crystal structure of Ca1.67SiHx
2015
The atomic structure of calcium-silicate-hydrate (C-1.67-S-H-x) has been investigated by theoretical methods in order to establish a better insight into its structure. Three models for C-S-H all derived from tobermorite are proposed and a large number of structures were created within each model by making a random distribution of silica oligomers of different size within each structure. These structures were subjected to structural relaxation by geometry optimization and molecular dynamics steps. That resulted in a set of energies within each model. Despite an energy distribution between individual structures within each model, significant energy differences are observed between the three m…
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
Bonding behavior of Bi-metal-deposits produced by hybrid cold spray additive manufacturing
2022
Abstract Cold spraying (CS) is one of the most recently used additive manufacturing (AM) processes that allow forming large 3D objects efficiently without severe thermal effects. However, due to some limitations of the CSAM process, it is difficult to achieve the desired geometry with high precision. As a potential solution to this issue, CSAM process coupled machining, that is, hybrid addition and subtraction manufacturing, is proposed to achieve desired accuracy and reliable shape. Therefore, it is necessary to assess the mechanical reliability of multilayer deposits deposited by CSAM + machining processes before that. In this work, different bi-deposits were obtained via hybrid CSAM. The…
Synthesis and thermoelectric characterisation of bismuth nanoparticles
2009
An effective method of preparation of bismuth nanopowders by thermal decomposition of bismuth dodecyl-mercaptide Bi(SC12H25)3 and preliminary results on their thermoelectric properties are reported. The thermolysis process leads to Bi nanoparticles due to the efficient capping agent effect of the dodecyl-disulfide by-product, which strongly bonds the surface of the Bi clusters, preventing their aggregation and significantly reducing their growth rate. The structure and morphology of the thermolysis products were investigated by differential scanning calorimetry, thermogravimetry, X-ray diffractometry, 1H nuclear magnetic resonance spectroscopy, scanning electron microscopy, and energy dispe…