... Abstract In this study, we use extensive molecular dynamics (MD) calculations based on a highly-accurate interatomic potential to examine how hydrogen atoms impact the mechanisms behind the mobilities of edge and screw dislocations in alpha-iron (α-Fe) at a temperature ranging from 300 K to 500...

... Abstract In this study, we analyzed the degradation phenomena near grain boundaries that cause brittle intergranular cracking under high-temperature creep loading by molecular dynamics analysis of a bicrystal structure consisting of grains with different orientation. The results show...

... stishovite’s nucleation, formation, and growth at different shock velocity conditions. Future work will expand the MSST method to eliminate the parameter calibration and better predict the material behavior under shock impact. fused silica shock impact phase transition molecular dynamics...

..., USA Liangliang Huang School of Chemical, Biological, and Materials Engineering The University of Oklahoma, Norman, OK, USA Yingtao Liu1 School of Aerospace and Mechanical Engineering The University of Oklahoma, Norman, OK, USA ABSTRACT This paper reports a molecular dynamics (MD) simulation study...

... with the understanding and application of UN in nuclear engineering. nuclear fuel thermal conductivity uranium mononitride molecular dynamics Proceedings of the ASME 2021 International Mechanical Engineering Congress and Exposition IMECE2021 November 1-5, 2021, Virtual, Online IMECE2021-68913 MOLECULAR...

...Proceedings of the ASME 2021 International Mechanical Engineering Congress and Exposition IMECE2021 November 1-5, 2021, Virtual, Online IMECE2021-70515 HIGH STRAIN RATE IMPACT ON CARBON NANOSTRUCTURES USING MOLECULAR DYNAMICS SIMULATIONS Matheus Prates1, Ian Durr1, Jungkyu Park1*, Giovanny Espitia1...

...Proceedings of the ASME 2021 International Mechanical Engineering Congress and Exposition IMECE2021 November 1-5, 2021, Virtual, Online IMECE2021-70628 MOLECULAR DYNAMICS ANALYSIS OF THE ACCELERATION OF THE DEGRADATION OF THE STRENGTH OF A GRAIN BOUNDARY UNDER CREEP-FATIGUE LOADS Shujiroh Suzuki...

...Abstract Abstract In the present research study, we utilize a molecular dynamics simulation to investigate the possibility of using multiple graphene sheets for tritium control. The graphene sheets are equilibrated to temperatures of 10k, 100k, 300k, 600k, 900k, or 1200k in a simulation. After...

... exists and the rst layer is affected by the adjacent surface only. Keywords: con ned uids, structured liquid layers, molecular dynamics NOMENCLATURE dk Distance between two atoms in k direction W Pore size Fx Force in x direction r Distance between two atoms rc Cut-off distance Density Film...

... and the grain boundary cracking degrades the lifetime of the alloy drastically. In order to clarify the mechanism of intergranular cracking, in this research, static and dynamic strains were applied to a bicrystal structure of the alloy perpendicularly to the grain boundary using molecular dynamics analysis...

... intervention. Recently, computational methods have gained a wide application to study self-healing in metals using molecular dynamics (MD) and finite element (FE) methods. These methods can be used to demonstrate and optimize different metallic alloys potential to self-heal, and to further tailor...

... between the strength and grain boundary quality, molecular dynamics (MD) simulations were applied to analyze the deformation behavior of a bicrystal sample and its strength. The variation of the strength and deformation property were attributed to the higher defect density around grain boundaries...

... Africa ABSTRACT Nanoporous 2D materials such as graphene and MoS2 promises better filtrations in water channels. However certain parameters that affects these materials for effective deployment need to be studied. In this paper, molecular dynamics (MD) simulation was performed to study the effects...

...Abstract Abstract The recently synthesized two–dimensional C 3 N is a graphene–like two–dimensional material with remarkable electronic, optoelectronic, thermal, mechanical and chemical properties. Molecular dynamics (MD) simulation is used to investigate the fracture properties of C 3 N...

... In this paper, we studied the effect of microscopic surface roughness on heat transfer between aluminum and water by molecular dynamic (MD) simulations and macroscopic surface roughness on heat transfer between aluminum and water by finite element (FE) method. It was observed...

... 01 05 2012 Equilibrium molecular dynamics can be used to investigate the heat transport due to conduction in small scale systems. The results from a molecular dynamics simulation can be used to extract the thermal behavior. In this study, an equilibrium molecular dynamics calculation...

... Corresponding Author: Dr. Y.J. Lin is with Department of Mechanical Engineering, UT Tyler, Tyler, Texas Phone: (903) 566-7468 Email: yjlin@uttyler.edu AN EFFECTIVE DRUG DELIVERY PROCESS USING A MOLECULAR DYNAMICS- BASED CYLINDRICAL PARTICLE MODEL BHARAT NAGIREDDY University of Akron, Dept...

... veri opti effic esca insta of th Key expe 1. IN [1], molecular dynamics, based on the Direct Simulation Monte Carlo (DSMC) [2]. Beside simulating a down-scaled geometrical Proceedings of IMECE2008 2008 ASME International Mechanical Engineering Congress and Exposition ober 31-November 6, 2008, Boston...

... of coincident atomic sites. The initial interface configurations, which are discussed in terms of structural units, are refined using energy minimization techniques. Molecular dynamics simulations are then used to deform each interface in tension. The role of boundary conditions and their effect...

... it increases the individual potential energies of the otubes, the polyethylene, and the composite. Keywords: Molecular dynamics, chirality, velocity-Verlet, SAA force field. RODUCTION Owing to their exceptional mechanical properties (Young s ulus and tensile strength as high as 1 TPa and 200 GPa, ectively...