Papers by Keyword: Molecular Simulation

Abstract: The selective etching of Si in multi-stacked Si and SiGe structures is a key process to fabricate the next-generation of FET, Gate-all-around FET. In this study, we investigated the mechanism of wet chemical etching process at the molecular level for two common ionic solutions, potassium hydroxide (KOH) and tetramethylammonium hydroxide (TMAH). One of the important factors in the etching process is the reaction rate between the water and Si surface. Therefore, the water dynamics in i) bulk system and ii) Si wall confined system were mainly analyzed using molecular dynamics simulations. As a feature of bulk, TMAH showed the larger hydration structure around cation and the lower mobility of water in the hydration shell compared to KOH. In the Si wall confined system, the water and ion dynamics on the OH-terminated Si surface were distinctive. TMAH showed the lower mobility of water as in bulk system. Furthermore, the concentration and long stay of cation near the Si surface were observed in TMAH. This behavior of cation may directly prevent water from contacting surface. These characteristics of TMAH may slow down the Si etching process. However, if the blocking effect for etching depends on the surface composition, it will be useful for selective etching.

Abstract: An algorithm for generating the representative structures of covalent triazine-based frameworks (CTFs) is proposed, and examined by being applied to the framework synthesized by the trimerization of dicyanobenzene. The algorithm is validated by the comparison between the calculated and experimental results of the structural properties such as surface areas and pore size distributions, which shows acceptable consistency. Moreover, the presented modeling approach can be expected for more extensive use for other CTFs. Thus the simulated atomistic strucutures produced from the modeling method can improve the understanding for amorphous structures of the CTFs which have already been developed, as well as predict the theoretical model of new CTFs, and provide useful design strategies for the future experimental efforts.

Abstract: Porous low-k materials used as insulator for interconnection levels in CMOS devices, are easily damaged during the patterning processes. Pore size characterization after material damage is challenging due to the chemical modification induced by the applied process. Numerical simulation of solvent adsorption on silica and functionalized silica surfaces was used to improve material pore size determination by ellipso-porosimetry, taking into account the modifications of surface/solvent interactions.

Abstract: The crack growth behaviors loaded in mode I under strain and stress control at different temperatures were presented in α-Fe by atomistic simulations using LAMMPS code. The interatomic bonds of atoms were characterized using the embedded atom method interatomic potential. The simulation models were built with initial edge crack subjecting to cyclic uniaxial constant strain rate and constant stress. A temperature range from 100 K to 1200 K was considered to probe the influence of the temperature on crack growth. The crack growth mechanism and the radial distribution function (RDF) during crack growth were investigated. The results indicated that the crack propagation mechanisms were sensitive to temperature and the boundary conditions. By proposed image adjusting technology the dislocation slip bands can be more clearly displayed on screen. In order to include the effect of temperature on crack growth, a temperature factor defined as a function of temperature in exponential form was introduced to modify the theoretical expressions based on thermal activation theory. Its coefficient and index can be determined by the RDF peak value obtained from atomistic simulations. For cyclic loading the crack growth process was dependent on both temperature and cyclic loading period in terms of simulations.

Abstract: The adsorption mechanisms of silicone rubber (SR)-stainless steel (SS) interfacial system and silicone rubber-HMX interfacial system were studied by molecular simulation method in the present paper. The molecular simulation results revealed that silicone rubber-stainless steel interface has obvious adsorption effect, while silicone rubber-HMX interface has certain adsorption effect. The systematic potential energy calculation results revealed that coulomb interaction and van de waals interaction might be the major microscopic adsorption mechanism for silicone rubber-stainless steel interfacial system and silicone rubber-HMX interfacial system.

Abstract: The influence of molecular structure of polycarbonate on performance was systematically investigated by both experiment and molecular simulation. Different types of polycarbonate molecular chain models were built and analyzed by molecular simulation method. By combining experimental and simulation results, it is concluded that the polycarbonate-OQ2720 has better thermal stability, mechanical properties and optical performance, which is a better choice for aviation materials and manufacturing process.

Abstract: As the mechanical mechanism in interfacial phenomenon, interfacial forces are known as important but difficult to measure experimentally. In recent years, molecular simulation has been rapidly developed to give novel way in inter-molecular forces. In this study, molecular simulation is introduced into wettability and several formulas are presented to model forces and their microscopic effect among water, vapor and quartz phases. A novel dynamic method is proposed to determine the reasonable value of the cutoff distance to calculate the contact angles in vapor-water-quartz systems with and without fluorocarbon surfactants treated using molecular simulation. With other improvement in molecular simulation, the results of the contact angles are closely consistent with the measured data.

Abstract: In this article, we use the molecular dynamic simulation to study the structure and transmission properties of polar fluid which is in the limited nature of nanochannel under the applied electric field. polar fluid is water. Simulation process is carried out under different electric field strength. The diffusion coefficient, density distribution, radial distribution function of water molecular in the same channel with different electric field strength and the same electric field strength of different pore are studied by the method of molecular dynamic simulation, obtained a conclusion that in a certain range of electric field intensity, the density of water distribution diffusion coefficient of the main conclusions of effects by the wall, but over a certain range, the electric field of influence will become obvious.

Abstract: This work studied the influence of different molecular structure of polycarbonate on its properties. Different types of polycarbonate molecular chain models were built by molecular simulation method. By combining experimental and molecular dynamic simulation results, it is concluded that the polycarbonate-OQ2720 has better thermal stability, mechanical properties and optical performance, which is a better choice for aviation materials and manufacturing process.

Abstract: To investigate the diffusion of water, Na⁺ and Cl^- in the MFI membrane system (Si/Al = 191), the grand canonical Monte Carlo (GCMC) method and the followed molecular dynamics (MD) simulations were used to predict the water absorption into aluminosilicate zeolite structure under various conditions of pressure and to determine the water and ions diffusion in the MFI membrane at different concentrations. The simulation results are consistent with the experimental data reported in the literature: as the separation proceeds, the salt ions concentration increase in the MFI membrane, and the diffusion coefficient of the water and salt ions decline.