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Keywords: Molecular Dynamics
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Proceedings Papers

Proc. ASME. IMECE2021, Volume 8B: Energy, V08BT08A015, November 1–5, 2021
Paper No: IMECE2021-70538
...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...
Proceedings Papers

Proc. ASME. IMECE2021, Volume 10: Fluids Engineering, V010T10A044, November 1–5, 2021
Paper No: IMECE2021-70811
... 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...
Proceedings Papers

Proc. ASME. IMECE2021, Volume 3: Advanced Materials: Design, Processing, Characterization, and Applications, V003T03A048, November 1–5, 2021
Paper No: IMECE2021-70772
..., 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...
Proceedings Papers

Proc. ASME. IMECE2021, Volume 2A: Advanced Manufacturing, V02AT02A060, November 1–5, 2021
Paper No: IMECE2021-68913
... 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 Papers

Proc. ASME. IMECE2021, Volume 12: Mechanics of Solids, Structures, and Fluids; Micro- and Nano- Systems Engineering and Packaging, V012T12A016, November 1–5, 2021
Paper No: IMECE2021-70515
...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 Papers

Proc. ASME. IMECE2021, Volume 12: Mechanics of Solids, Structures, and Fluids; Micro- and Nano- Systems Engineering and Packaging, V012T12A053, November 1–5, 2021
Paper No: IMECE2021-70628
...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...
Proceedings Papers

Proc. ASME. IMECE2020, Volume 12: Mechanics of Solids, Structures, and Fluids, V012T12A059, November 16–19, 2020
Paper No: IMECE2020-23352
... 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...
Proceedings Papers

Proc. ASME. IMECE2020, Volume 12: Mechanics of Solids, Structures, and Fluids, V012T12A063, November 16–19, 2020
Paper No: IMECE2020-24094
... 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...
Proceedings Papers

Proc. ASME. IMECE2020, Volume 13: Micro- and Nano-Systems Engineering and Packaging, V013T13A004, November 16–19, 2020
Paper No: IMECE2020-23757
... 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...
Proceedings Papers

Proc. ASME. IMECE2020, Volume 3: Advanced Materials: Design, Processing, Characterization, and Applications, V003T03A025, November 16–19, 2020
Paper No: IMECE2020-23442
... 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...
Proceedings Papers

Proc. ASME. IMECE2019, Volume 9: Mechanics of Solids, Structures, and Fluids, V009T11A051, November 11–14, 2019
Paper No: IMECE2019-11543
...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...
Proceedings Papers

Proc. ASME. IMECE2012, Volume 7: Fluids and Heat Transfer, Parts A, B, C, and D, 1695-1702, November 9–15, 2012
Paper No: IMECE2012-87584
... 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...
Proceedings Papers

Proc. ASME. IMECE2010, Volume 10: Micro and Nano Systems, 75-80, November 12–18, 2010
Paper No: IMECE2010-37563
... 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...
Proceedings Papers

Proc. ASME. IMECE2009, Volume 2: Biomedical and Biotechnology Engineering, 301-310, November 13–19, 2009
Paper No: IMECE2009-12043
... 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...
Proceedings Papers

Proc. ASME. IMECE2008, Volume 10: Heat Transfer, Fluid Flows, and Thermal Systems, Parts A, B, and C, 551-560, October 31–November 6, 2008
Paper No: IMECE2008-66527
... 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...
Proceedings Papers

Proc. ASME. IMECE2005, Heat Transfer, Part B, 511-520, November 5–11, 2005
Paper No: IMECE2005-80234
... extensively used in models of thin film transport in passages in micro evaporators and micro heat pipes. In this investigation, hybrid μPT molecular dynamics (MD) simulations were used to predict the pressure field and film thermophysics for an argon film on a metal surface. The results of the simulations...
Proceedings Papers

Proc. ASME. IMECE2005, Aerospace, 471-478, November 5–11, 2005
Paper No: IMECE2005-81858
... effect at the atomistic level and will be a highly accurate mean to determine the bulk properties of graphene-structured materials from its atomistic parameters. In the model, the equivalent continuum and atomic domains are analyzed by finite elements and molecular dynamics finite element-based where...
Proceedings Papers

Proc. ASME. IMECE2005, Materials, 91-97, November 5–11, 2005
Paper No: IMECE2005-81122
...), and the external high magnetic field is of 25 Tesla intensity. The study employs molecular dynamics simulations and concludes that the magnetic field decreases the interfacial adhesion energy although it increases the individual potential energies of the nanotubes, the polyethylene, and the composite...
Proceedings Papers

Proc. ASME. IMECE2005, Materials, 505-513, November 5–11, 2005
Paper No: IMECE2005-82092
... 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...