Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica
نویسندگان
چکیده
We report a case study in grid computing with associated data and metadata management in which we have used molecular dynamics to investigate the anomalous compressibility maximum in amorphous silica. The primary advantage of grid computing is that it enables such an investigation to be performed as a highly-detailed sweep through the relevant parameter (pressure in this case); this is advantageous when looking for derived quantities that show unusual behaviour. However, this brings with it certain data management challenges. In this paper we discuss how we have used grid computing with data and metadata management tools to obtain new insights into the behaviour of amorphous silica under pressure.
منابع مشابه
Synthesis and Characterizations of Silica Nanoparticles by a New Sol-Gel Method
Silica nanoparticles were synthesized by chemical methods from tetraethylorthosilicate (TEOS), polyethylene glycol 5% and hydrochloric acid 0.001 N. The sol-gel process was applied for the preparation of nano silica gel. This method is hydrolysis and condensation reactions of TEOS as precursor of silica. The optimal synthesis conditions for the preparation of silica nanoparticles were obtained ...
متن کاملNumerical Simulation of Non-Newtonian Inelastic Flows in Channel based on Artificial Compressibility Method
In this study, inelastic constitutive modelling is considered for the simulation of shear-thinning fluids through a circular channel. Numerical solutions are presented for power-law inelastic model, considering axisymmetric Poiseuille flow through a channel. The numerical simulation of such fluid is performed by using the Galerkin finite element approach based on artificial compression method (...
متن کاملبررسی تغییرات فازی سیلیس و سیلیسیوم به هنگام آسیاب کاری
In the present study phase transformation of silicon and silica during milling in different atmospheres was investigated. The silicon powder was subjected to high energy ball milling in ammonia (25%) atmosphere. The milled powder was subsequently annealed at 1200 ◦C for 1 hour. In another test a mixture of AlN and amorphous silica (micro silica) was subjected to high energy ball milling. The m...
متن کاملAmorphous silica at surfaces and interfaces: simulation studies
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to those of an ab initio method, the Car–Parrinello molecular dynamics. This comparative study allows to check the accuracy of the model potential that underli...
متن کاملRice Straw Ash-A Novel Source of SilicaNanoparticles
In this study chemical method of dissolution-Precipitation was applied to produce amorphous silica nanoparticles from rice straw ash (RSA), the waste material of rice cultivation. The morphology, particle size, structure and area of specific surface of synthesized amorphous silica nanoparticles were evaluated using transmission electron microscopy (TEM), X-ray diffraction analysis (XRD) and BET...
متن کامل