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Keywords: molecular dynamics
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Proceedings Papers

Proc. ASME. IMECE2023, Volume 11: Mechanics of Solids, Structures and Fluids, V011T12A017, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-112860
...Proceedings of the ASME 2023 International Mechanical Engineering Congress and Exposition IMECE2023 October 29-November 2, 2023, New Orleans, Louisiana IMECE2023-112860 CHARACTERIZING HIGH-SPEED IMPACT BEHAVIOR OF UHMWPE THROUGH MOLECULAR DYNAMICS SIMULATION Guodong Guoab*, Shah Alamb a. Department...
Proceedings Papers

Proc. ASME. IMECE2023, Volume 11: Mechanics of Solids, Structures and Fluids, V011T12A002, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-112670
... author: jpark186@kennesaw.edu ABSTRACT We investigated wrinkle-free single layer graphene and graphene with various wrinkles to examine their fracture toughness during an impact with a silver nanoparticle using molecular dynamics simulations. The interaction between silver atoms is modeled using Embedded...
Proceedings Papers

Proc. ASME. IMECE2023, Volume 12: Micro- and Nano-Systems Engineering and Packaging, V012T13A019, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-114426
... cooling rate SAC solder molecular dynamics thermomechanical properties solidification Abstract SAC305 (96.5Sn-3.0Ag-0.5Cu) is a lead-free solder alloy that has gained popularity as a replacement for traditional lead-based solders due to its lower melting point, environmental benefits...
Proceedings Papers

Proc. ASME. IMECE2023, Volume 7: Energy, V007T08A086, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-112656
... molten salt fuel thermal conductivity molecular dynamics Abstract In the present study, we investigated the thermal transport in two important molten salt mixtures, i.e., LiF-ThF4 and KCl-UCl3. The Born-Mayer-Huggins short-ranged potential was used with LAMMPS and the reverse...
Proceedings Papers

Proc. ASME. IMECE2023, Volume 4: Advanced Materials: Design, Processing, Characterization and Applications; Advances in Aerospace Technology, V004T04A053, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-113301
... metal grain boundary Sunday Temitope Oyinbo University of Johannesburg, Gauteng, 2006, South Africa Peter Ozaveshe Oviroh University of Johannesburg, Gauteng, 2006, South Africa Tien-Chien Jen University of Johannesburg, Gauteng, 2006, South Africa ABSTRACT The molecular dynamics method was utilized...
Proceedings Papers

Proc. ASME. IMECE2023, Volume 4: Advanced Materials: Design, Processing, Characterization and Applications; Advances in Aerospace Technology, V004T04A052, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-113115
... and time scales, it is challenging to investigate the bactericidal process in an experimental setting. Molecular Dynamics (MD) simulation provides an exceptional tool to predict structural and material behaviors at small length and time scales with good accuracy and a fraction of costs relative...
Proceedings Papers

Proc. ASME. IMECE2023, Volume 4: Advanced Materials: Design, Processing, Characterization and Applications; Advances in Aerospace Technology, V004T04A031, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-114456
... simulations for predicting the mechanical behavior of such materials. additive manufacturing cooling rates molecular dynamics mechanical properties Proceedings of the ASME 2023 International Mechanical Engineering Congress and Exposition IMECE2023 October 29-November 2, 2023, New Orleans...
Proceedings Papers

Proc. ASME. IMECE2023, Volume 4: Advanced Materials: Design, Processing, Characterization and Applications; Advances in Aerospace Technology, V004T04A015, October 29–November 2, 2023
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2023-111443
...-2D semiconductor carbon allotrope, called tetragraphene (TG), was recently proposed. TG is composed of hexagonal and tetragonal rings and shows metallic or semiconducting behaviors with no limitations in electronic applications. This study uses molecular dynamics (MD) simulations to understand...
Proceedings Papers

Proc. ASME. IMECE2022, Volume 3: Advanced Materials: Design, Processing, Characterization and Applications; Advances in Aerospace Technology, V003T03A040, October 30–November 3, 2022
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2022-94722
...Proceedings of the ASME 2022 International Mechanical Engineering Congress and Exposition IMECE2022 October 30-November 3, 2022, Columbus, Ohio IMECE2022-94722 Molecular dynamics simulation of the effect of hydrogen on the interaction between dislocations in alpha-Iron Sunday Temitope Oyinbo...
Proceedings Papers

Proc. ASME. IMECE2022, Volume 9: Mechanics of Solids, Structures, and Fluids; Micro- and Nano-Systems Engineering and Packaging; Safety Engineering, Risk, and Reliability Analysis; Research Posters, V009T12A036, October 30–November 3, 2022
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2022-94286
... 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...
Proceedings Papers

Proc. ASME. IMECE2022, Volume 9: Mechanics of Solids, Structures, and Fluids; Micro- and Nano-Systems Engineering and Packaging; Safety Engineering, Risk, and Reliability Analysis; Research Posters, V009T12A035, October 30–November 3, 2022
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2022-96062
... 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...
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
Publisher: American Society of Mechanical Engineers
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
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2021-70628
... strength of a grain boundary Ni-based superalloy creep-fatigue damage molecular dynamics stress-induced migration Abstract Since thermal power plants will be required to operate at random power output to compensate for the output instability of renewable energies, it is essential...
Proceedings Papers

Proc. ASME. IMECE2021, Volume 8B: Energy, V08BT08A015, November 1–5, 2021
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2021-70538
... 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
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2021-70811
... structured liquid layers molecular dynamics Proceedings of the ASME 2021 International Mechanical Engineering Congress and Exposition IMECE2021 November 1-5, 2021, Virtual, Online IMECE2021-70811 CONFINEMENT EFFECTS ON MOLECULAR MECHANICS AND STRUCTURE OF THE LIQUID LAYERS AT SOLID-LIQUID INTERFACE...
Proceedings Papers

Proc. ASME. IMECE2021, Volume 2A: Advanced Manufacturing, V02AT02A060, November 1–5, 2021
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2021-68913
... nuclear fuel thermal conductivity uranium mononitride molecular dynamics Abstract The underline challenge of low thermal conductivity which is responsible for high centerline temperature in Uranium-dioxide (UO 2 ) nuclear plant fuel type associated with the current generation...
Proceedings Papers

Proc. ASME. IMECE2021, Volume 3: Advanced Materials: Design, Processing, Characterization, and Applications, V003T03A048, November 1–5, 2021
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2021-70772
... ZnO nanowires interface molecular dynamics Abstract This paper reports a molecular dynamics (MD) simulation study for evaluating the interfacial properties of ZnO nanowire (NW)/carbon fiber reinforced polymer (CFRP) hybrid composites. Molecular structures of the hybrid composite...
Proceedings Papers

Proc. ASME. IMECE2020, Volume 13: Micro- and Nano-Systems Engineering and Packaging, V013T13A004, November 16–19, 2020
Publisher: American Society of Mechanical Engineers
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 12: Mechanics of Solids, Structures, and Fluids, V012T12A063, November 16–19, 2020
Publisher: American Society of Mechanical Engineers
Paper No: IMECE2020-24094
... categories, those are: 1) autonomous healing methods that depend on intrinsic mechanisms, and 2) assisted healing methods that need an external intervention. Recently, computational methods have gained a wide application to study self-healing in metals using molecular dynamics (MD) and finite element (FE...