Size Effect of Ion Translocation through Nanopore by Molecular Dynamics

2014 ◽  
Vol 692 ◽  
pp. 420-423 ◽  
Author(s):  
Itsuo Hanasaki ◽  
Yoshihiro Kuzuya ◽  
Satoyuki Kawano
Keyword(s):  
Molecular Dynamics ◽  
Size Effect ◽  
Cross Sections ◽  
Finite Size ◽  
Effective Size ◽  
Finite Size Effect ◽  
Channel Diameter ◽  
Sequencing Technologies ◽  
Ion Translocation ◽  
Pass Through

While the flow rates (in unit of particles/s) of the ions in aqueous solution depend on the cross sections of the channels they pass through, the flux (in unit of particles/(m2s)) is usually independent of them. However, if the diameter of the channel becomes extremely small and comparable to the effective size of the ions, there can be the dependence of the flux on the channel diameter. The finite size effect of solute ions through such small channel is relevant to the physical process of other nanofluidic technologies such as the DNA translocation through nanopore for the sequencing technologies. In this study, we examine the flow of K+ and Cl- ions in water through nanopores made of graphene structure by molecular dynamics method. The results show that there is a transition of zero to nonzero flux when the pore diameter is around the effective size of the ions. Furthermore, there is a dependence of the flux on the nanopore diameter around this regime.

scholarly journals Fracture behaviors of pre-cracked monolayer molybdenum disulfide: A molecular dynamics study

2016 ◽  
Vol 7 ◽  
pp. 1411-1420 ◽  
Author(s):  
Qi-lin Xiong ◽  
Zhen-huan Li ◽  
Xiao-geng Tian
Keyword(s):  
Molecular Dynamics ◽  
Fracture Mechanics ◽  
Size Effect ◽  
Molybdenum Disulfide ◽  
Fracture Strength ◽  
Finite Size ◽  
Dynamics Simulation ◽  
Finite Size Effect ◽  
Fracture Behaviors ◽  
Continuum Fracture Mechanics

The fracture strength and crack propagation of monolayer molybdenum disulfide (MoS2) sheets with various pre-existing cracks are investigated using molecular dynamics simulation (MDS). The uniaxial tensions of pre-cracked monolayer MoS2 sheets with different crack tips, different locations of crack, different crack lengths and angled cracks are simulated and studied. The results show that the configuration of crack tip can influence significantly the fracture behaviors of monolayer MoS2 sheets while the location of crack does not influence the fracture strength. With the increase of crack length, the fracture strength of monolayer MoS2 sheets reduces almost linearly, and the fracture of monolayer MoS2 sheets is transformed from almost brittle to ductile. By making comparison between the MDS results and the predictions of continuum fracture mechanics theories, including Inglis' model, Griffith's model with and without finite size effect, it is found that MDS results agree well with the predictions of Griffith's model with finite size effect, differ from the predictions of Inglis' model and Griffith's model without finite size effect. Finally, the MDS results of monolayer MoS2 sheets with different angled crack are also analyzed based on the continuum fracture mechanics model.

scholarly journals Theoretical Investigation of the Size Effect on the Oxygen Adsorption Energy of Coinage Metal Nanoparticles

2021 ◽  
Author(s):  
Amir H. Hakimioun ◽  
Elisabeth M. Dietze ◽  
Bart D. Vandegehuchte ◽  
Daniel Curulla-Ferre ◽  
Lennart Joos ◽  
...  
Keyword(s):  
Particle Size ◽  
Size Effect ◽  
Adsorption Energy ◽  
Single Point ◽  
Finite Size ◽  
Geometry Optimization ◽  
Oxygen Adsorption ◽  
Finite Size Effect ◽  
Full Geometry Optimization ◽  
Coinage Metal

AbstractThis study evaluates the finite size effect on the oxygen adsorption energy of coinage metal (Cu, Ag and Au) cuboctahedral nanoparticles in the size range of 13 to 1415 atoms (0.7–3.5 nm in diameter). Trends in particle size effects are well described with single point calculations, in which the metal atoms are frozen in their bulk position and the oxygen atom is added in a location determined from periodic surface calculations. This is shown explicitly for Cu nanoparticles, for which full geometry optimization only leads to a constant offset between relaxed and unrelaxed adsorption energies that is independent of particle size. With increasing cluster size, the adsorption energy converges systematically to the limit of the (211) extended surface. The 55-atomic cluster is an outlier for all of the coinage metals and all three materials show similar behavior with respect to particle size. Graphic Abstract

scholarly journals Finite-size effect of critical penetration of Pearl vortices in narrow superconducting flat rings

2019 ◽  
Vol 125 (22) ◽  
pp. 223906 ◽  
Author(s):  
N. Kokubo ◽  
S. Okayasu ◽  
T. Nojima
Keyword(s):  
Size Effect ◽  
Finite Size ◽  
Finite Size Effect

scholarly journals Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

2019 ◽  
Author(s):  
Thiago José Pinheiro dos Santos ◽  
Charlles Abreu ◽  
Bruno Horta ◽  
Frederico W. Tavares
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
High Pressures ◽  
Force Fields ◽  
Transport Coefficients ◽  
Finite Size ◽  
Finite Size Effect ◽  
Self Diffusion ◽  
Analytical Correction ◽  
Dynamics Simulations

Mass transport coefficients play an important role in process design and in compositional grading of oil reservoirs. As experimental measurements of these properties can be costly and hazardous, Molecular Dynamics simulations emerge as an alternative approach. In this work, we used Molecular Dynamics to calculate the self-diffusion coefficients of methane/n-hexane mixtures at different conditions, in both liquid and supercritical phases. We evaluated how the finite box size and the choice of the force field affect the calculated properties at high pressures. Results show a strong dependency between self-diffusion and the simulation box size. The Yeh-Hummer analytical correction [J. Phys. Chem. B, 108, 15873 (2004)] can attenuate this effect, but sometimes makes the results depart from experimental data due to issues concerning the force fields. We have also found that different all-atom and united-atom models can produce biased results due to caging effects and to different dihedral configurations of the n-alkane.

scholarly journals Finite Size Effect on Spread of Resonance Frequencies in Arrays of Coupled Vortices

2011 ◽  
Vol 47 (6) ◽  
pp. 1610-1613 ◽  
Author(s):  
Andreas Vogel ◽  
André Drews ◽  
Mi-Young Im ◽  
Peter Fischer ◽  
Guido Meier
Keyword(s):  
Size Effect ◽  
Finite Size ◽  
Finite Size Effect ◽  
Resonance Frequencies
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