Computer Simulated 3D Virtual Reality for Dynamical Modeling and Calculations of Carbon-Based Composite Materials
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Computer Simulated 3D Virtual Reality for Dynamical Modeling and Calculations of Carbon-Based Composite Materials Maksim V. Kireitseu1†, David Hui1, Liya Bochkaryova2†, Sergey Eremeev3† and Igor Nedavniy3 1 Composite Nano/Materials Research Center University of New Orleans, New Orleans, LA 70148-2220, USA; E-mail: [email protected] 2 United Institute of Informatics Problems NAS of Belarus 3 Institute of Strength Physics and Materials Science Siberian Branch of Russian Academy of Sciences †
- these authors have made an equal contribution to the research paper.
ABSTRACT The principal goal of the present paper is to demonstrate an application of modern software engineering tools for modeling virtual reality and molecular dynamics of novel nanocomposites. The main technical components of presented system are 1) software and nanoengineering tools for modeling of virtual reality, molecular dynamic and 3D video images of novel diamondscontaining nanocomposites and 2) Problem tracking system to be used during modeling of virtual reality. For a realistic simulation of the stability behavior of the reinforced material, the nonlinear intramolecular inter-actions between neighboring atoms have to be taken into account. A comparison shows the buckling sensitivity of different geometries. In order to reduce computational costs, it is necessary to develop suited homogenization techniques, so that shell elements can be applied. INTRODUCTION Since the discovery of multi-walled carbon-based materials (nanotubes and diamonds) (MWCNT), NASA centers and researchers worldwide have engaged in fundamental studies of this novel material and have investigated the potential of its applied engineering and technological applications, including carbon nanotube and carbon nanoparticles (diamonds) based composites. The adequate description and numerical simulation of features of deformation and fracture of materials at various kind of loading are of great importance to the problem of design of advanced reinforced materials. Many of the computer calculations and simulations of composite materials carried out in computational chemistry require powerful computational resources and developments in computer science and information analysis. The software for vector and parallel computing has had great influence on material science over the last 15 years because of the hardware development of processors. It seems likely that the continued increase in capabilities of computer hardware and new software will have great impacts on the nano industry and molecular modeling. The use of molecular dynamics in modeling of materials is one of the great applications and successes. It has been important both for material crystallography and for establishing the structures of new carbon-reinforced composite materials. However, since the X-ray experimental data in crystallography of material are insufficient to study the structure at atomic level, researchers need to use new model and approach to fill in the gaps. The XPLOR program [1], developed by Brunger
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