Numerical methodologies for investigation of moderate-velocity flow using a hybrid computational fluid dynamics — molecular dynamics simulation approach
Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence of thermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) — molecular dynamics (MD) flow solution. Near the fluid-solid interface the...
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| Vydané v: | Journal of mechanical science and technology Ročník 28; číslo 1; s. 245 - 253 |
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| Hlavní autori: | , , , , |
| Médium: | Journal Article |
| Jazyk: | English |
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Dordrecht
Springer Netherlands
01.01.2014
Springer Nature B.V 대한기계학회 |
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| ISSN: | 1738-494X, 1976-3824, 1976-3824 |
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| Abstract | Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence of thermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) — molecular dynamics (MD) flow solution. Near the fluid-solid interface the hybrid CFD-MD simulation approach provides a more accurate solution, especially in the presence of significant molecular-level phenomena, than the traditional continuum-based simulation techniques. It also involves less computational cost than the pure particle-based MD. Despite these advantages the hybrid CFD-MD methodology has been applied mostly in flow studies at high velocities, mainly because of the higher statistical errors associated with low velocities. As an alternative to the costly increase of the size of the MD region to decrease statistical errors, we investigate a few numerical approaches that reduce sampling noise of the solution at moderate-velocities. These methods are based on sampling of multiple simulation replicas and linear regression of multiple spatial/temporal samples. We discuss the advantages and disadvantages of each technique in the perspective of solution accuracy and computational cost. |
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| AbstractList | Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence of thermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) — molecular dynamics (MD) flow solution. Near the fluid-solid interface the hybrid CFD-MD simulation approach provides a more accurate solution, especially in the presence of significant molecular-level phenomena, than the traditional continuum-based simulation techniques. It also involves less computational cost than the pure particle-based MD. Despite these advantages the hybrid CFD-MD methodology has been applied mostly in flow studies at high velocities, mainly because of the higher statistical errors associated with low velocities. As an alternative to the costly increase of the size of the MD region to decrease statistical errors, we investigate a few numerical approaches that reduce sampling noise of the solution at moderate-velocities. These methods are based on sampling of multiple simulation replicas and linear regression of multiple spatial/temporal samples. We discuss the advantages and disadvantages of each technique in the perspective of solution accuracy and computational cost. Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence ofthermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) - molecular dynamics (MD) flow solution. Near the fluid-solid interface the hybrid CFD-MD simulation approach provides a more accurate solution, especially in the presence ofsignificant molecular-level phenomena, than the traditional continuum-based simulation techniques. It also involves less computationalcost than the pure particle-based MD. Despite these advantages the hybrid CFD-MD methodology has been applied mostly in flow studiesat high velocities, mainly because of the higher statistical errors associated with low velocities. As an alternative to the costly increaseof the size of the MD region to decrease statistical errors, we investigate a few numerical approaches that reduce sampling noise of thesolution at moderate-velocities. These methods are based on sampling of multiple simulation replicas and linear regression of multiplespatial/temporal samples. We discuss the advantages and disadvantages of each technique in the perspective of solution accuracy andcomputational cost. KCI Citation Count: 1 Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence of thermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) -- molecular dynamics (MD) flow solution. Near the fluid-solid interface the hybrid CFD-MD simulation approach provides a more accurate solution, especially in the presence of significant molecular-level phenomena, than the traditional continuum-based simulation techniques. It also involves less computational cost than the pure particle-based MD. Despite these advantages the hybrid CFD-MD methodology has been applied mostly in flow studies at high velocities, mainly because of the higher statistical errors associated with low velocities. As an alternative to the costly increase of the size of the MD region to decrease statistical errors, we investigate a few numerical approaches that reduce sampling noise of the solution at moderate-velocities. These methods are based on sampling of multiple simulation replicas and linear regression of multiple spatial/temporal samples. We discuss the advantages and disadvantages of each technique in the perspective of solution accuracy and computational cost.[PUBLICATION ABSTRACT] |
| Author | Nikitopoulos, Dimitris E. Ko, Soon-Heum Kim, Nayong Moldovan, Dorel Jha, Shantenu |
| Author_xml | – sequence: 1 givenname: Soon-Heum surname: Ko fullname: Ko, Soon-Heum organization: National Supercomputing Centre, Linköping University – sequence: 2 givenname: Nayong surname: Kim fullname: Kim, Nayong email: nykim@cct.lsu.edu organization: Center for Computation and Technology, Louisiana State University – sequence: 3 givenname: Shantenu surname: Jha fullname: Jha, Shantenu organization: Department of Electrical and Computer Engineering, Rutgers University – sequence: 4 givenname: Dimitris E. surname: Nikitopoulos fullname: Nikitopoulos, Dimitris E. organization: Department of Mechanical and Industrial Engineering, Louisiana State University – sequence: 5 givenname: Dorel surname: Moldovan fullname: Moldovan, Dorel organization: Department of Mechanical and Industrial Engineering, Louisiana State University |
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| Cites_doi | 10.1017/S0022112003007225 10.1016/j.jcp.2004.11.019 10.1007/s10404-007-0154-7 10.1063/1.1579475 10.1016/S0021-9991(03)00099-8 10.1209/epl/i2000-00434-8 10.2514/3.10007 10.1063/1.480758 10.1016/S0009-2614(99)01123-9 10.1142/S0129183197000837 10.1016/0021-9991(79)90145-1 10.2514/3.9340 10.1098/rsta.2004.1401 10.1103/PhysRevE.52.R5792 |
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| Keywords | Hybrid CFD-MD approach Temporal regression Nanofluidics Molecular statistical errors (molecular sampling noise) Replica sampling Spatial regression |
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| SubjectTerms | Computational efficiency Computational fluid dynamics Computer simulation Control Dynamical Systems Engineering Error analysis Industrial and Production Engineering Mathematical models Mechanical Engineering MEDICIN MEDICINE Molecular dynamics Sampling Statistical methods Vibration 기계공학 |
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| Title | Numerical methodologies for investigation of moderate-velocity flow using a hybrid computational fluid dynamics — molecular dynamics simulation approach |
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| Volume | 28 |
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| ispartofPNX | Journal of Mechanical Science and Technology, 2014, 28(1), , pp.245-253 |
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