We develop a molecular nanoscaled model for tubular motors propelled by bubble propulsion. The motor is modeled by a carbon nanotube, and the bubble is represented by a particle interacting with water by a time-dependent potential. Effects of liquid viscosity, fuel concentration, geometry, and size of the tube on the performance of the motor are effectively encoded into two parameters: time scales of the bubble expansion and bubble formation. Our results are qualitatively consistent with experimental data of much larger motors. Simulations suggest that (i) the displacement of the tube is optimized if two time scales are as short as possible, (ii) the compromise between the performance and fuel consumption is achieved if the bubble formation time is shorter than the velocity correlation time of the tube, (iii) the motor efficiency is higher with slow expansion, short formation of the bubble than fast growth but long formation time, and (iv) the tube is propelled by strong forces on the order of mN, reaching high speeds up to ∼60 m/s. Our simulation may be useful for refining and encouraging future experimental work on nanomotors having the size of a few nanometers. The tiny size and high speed motors could have great potential applications in real life.
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14 July 2019
Research Article|
July 09 2019
Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion
Viet Hoang Man
;
Viet Hoang Man
1
Department of Pharmaceutical Sciences, School of Pharmacy, University of Pittsburgh
, Pittsburgh, Pennsylvania 15213, USA
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Mai Suan Li
;
Mai Suan Li
2
Institute of Physics, Polish Academy of Sciences
, Al. Lotnikow 32/46, 02-668 Warsaw, Poland
3
Institute for Computational Science and Technology
, SBI Building, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam
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Junmei Wang;
Junmei Wang
1
Department of Pharmaceutical Sciences, School of Pharmacy, University of Pittsburgh
, Pittsburgh, Pennsylvania 15213, USA
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Philippe Derreumaux
;
Philippe Derreumaux
a)
4
Laboratory of Theoretical Chemistry, Ton Duc Thang University
, Ho Chi Minh City, Vietnam
5
Faculty of Pharmacy, Ton Duc Thang University
, Ho Chi Minh City, Vietnam
a)Authors to whom correspondence should be addressed: philippe.derreumaux@tdtu.edu.vn and nguyen@ibpc.fr
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Phuong H. Nguyen
Phuong H. Nguyen
a)
3
Institute for Computational Science and Technology
, SBI Building, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam
6
CNRS, Université de Paris, UPR 9080, Laboratoire de Biochimie Théorique
, 13 rue Pierre et Marie Curie, F-75005, Paris, France
7
Institut de Biologie Physico-Chimique, Fondation Edmond de Rotschild, PSL Research University
, Paris, France
a)Authors to whom correspondence should be addressed: philippe.derreumaux@tdtu.edu.vn and nguyen@ibpc.fr
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a)Authors to whom correspondence should be addressed: philippe.derreumaux@tdtu.edu.vn and nguyen@ibpc.fr
J. Chem. Phys. 151, 024103 (2019)
Article history
Received:
May 06 2019
Accepted:
June 11 2019
Citation
Viet Hoang Man, Mai Suan Li, Junmei Wang, Philippe Derreumaux, Phuong H. Nguyen; Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion. J. Chem. Phys. 14 July 2019; 151 (2): 024103. https://doi.org/10.1063/1.5109101
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