Molecular dynamics computations of flow in constricted and wavy nano channels

D. D. Marsh, Surya Pratap Vanka, Iwona M Jasiuk, M. L. Knothe Tate

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

This paper explores flow in complex nano-sized channels by use of molecular dynamics. Due to the small nature of these channels and to better capture wall effects, non-equilibrium molecular dynamics simulations were performed. Straight, constricted and sawtooth channels were studied. The function used for modeling the particle interactions is the Lennard-Jones 6-12 potential. Stochastic boundary conditions are used in conjunction with periodic boundary conditions in a 3D domain. Computational enhancements including cell subdivision and neighbor listing provide increased efficiency. The channels were homogeneous in the depth dimension and the results were averaged in the depth direction in order to improve averages. Velocity profiles at several locations were computed and are presented in the paper. The eventual goal of this research is to study the effects of time-dependent inflow and pressure drops so as to understand the flow in nano channels in the human bone.

Original languageEnglish (US)
Title of host publicationProceedings of the ASME International Mechanical Engineering Congress and Exposition 2009, IMECE 2009
PublisherAmerican Society of Mechanical Engineers (ASME)
Pages699-703
Number of pages5
EditionPART B
ISBN (Print)9780791843857
DOIs
StatePublished - Jan 1 2010
EventASME 2009 International Mechanical Engineering Congress and Exposition, IMECE2009 - Lake Buena Vista, FL, United States
Duration: Nov 13 2009Nov 19 2009

Publication series

NameASME International Mechanical Engineering Congress and Exposition, Proceedings
NumberPART B
Volume12

Other

OtherASME 2009 International Mechanical Engineering Congress and Exposition, IMECE2009
CountryUnited States
CityLake Buena Vista, FL
Period11/13/0911/19/09

Fingerprint

Molecular dynamics
Boundary conditions
Particle interactions
Pressure drop
Bone
Computer simulation

ASJC Scopus subject areas

  • Mechanical Engineering

Cite this

Marsh, D. D., Vanka, S. P., Jasiuk, I. M., & Knothe Tate, M. L. (2010). Molecular dynamics computations of flow in constricted and wavy nano channels. In Proceedings of the ASME International Mechanical Engineering Congress and Exposition 2009, IMECE 2009 (PART B ed., pp. 699-703). (ASME International Mechanical Engineering Congress and Exposition, Proceedings; Vol. 12, No. PART B). American Society of Mechanical Engineers (ASME). https://doi.org/10.1115/IMECE2009-11549

Molecular dynamics computations of flow in constricted and wavy nano channels. / Marsh, D. D.; Vanka, Surya Pratap; Jasiuk, Iwona M; Knothe Tate, M. L.

Proceedings of the ASME International Mechanical Engineering Congress and Exposition 2009, IMECE 2009. PART B. ed. American Society of Mechanical Engineers (ASME), 2010. p. 699-703 (ASME International Mechanical Engineering Congress and Exposition, Proceedings; Vol. 12, No. PART B).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Marsh, DD, Vanka, SP, Jasiuk, IM & Knothe Tate, ML 2010, Molecular dynamics computations of flow in constricted and wavy nano channels. in Proceedings of the ASME International Mechanical Engineering Congress and Exposition 2009, IMECE 2009. PART B edn, ASME International Mechanical Engineering Congress and Exposition, Proceedings, no. PART B, vol. 12, American Society of Mechanical Engineers (ASME), pp. 699-703, ASME 2009 International Mechanical Engineering Congress and Exposition, IMECE2009, Lake Buena Vista, FL, United States, 11/13/09. https://doi.org/10.1115/IMECE2009-11549
Marsh DD, Vanka SP, Jasiuk IM, Knothe Tate ML. Molecular dynamics computations of flow in constricted and wavy nano channels. In Proceedings of the ASME International Mechanical Engineering Congress and Exposition 2009, IMECE 2009. PART B ed. American Society of Mechanical Engineers (ASME). 2010. p. 699-703. (ASME International Mechanical Engineering Congress and Exposition, Proceedings; PART B). https://doi.org/10.1115/IMECE2009-11549
Marsh, D. D. ; Vanka, Surya Pratap ; Jasiuk, Iwona M ; Knothe Tate, M. L. / Molecular dynamics computations of flow in constricted and wavy nano channels. Proceedings of the ASME International Mechanical Engineering Congress and Exposition 2009, IMECE 2009. PART B. ed. American Society of Mechanical Engineers (ASME), 2010. pp. 699-703 (ASME International Mechanical Engineering Congress and Exposition, Proceedings; PART B).
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