Microscopic Study of Solid/Fluid Interface with Molecular Dynamics

2019 ◽  
pp. 73-89 ◽  
Author(s):  
Mykola Isaiev ◽  
Guillaume Castanet ◽  
Michel Gradeck ◽  
Fabrice Lemoine ◽  
Konstantinos Termentzidis
Keyword(s):  
Molecular Dynamics ◽  
Microscopic Study ◽  
Fluid Interface

Continuum and Molecular Dynamics Studies of the Hydrodynamics of Colloids Straddling a Fluid Interface

2021 ◽  
Vol 54 (1) ◽  
Author(s):  
Charles Maldarelli ◽  
Nicole T. Donovan ◽  
Subramaniam Chembai Ganesh ◽  
Subhabrata Das ◽  
Joel Koplik
Keyword(s):  
Molecular Dynamics ◽  
Characteristic Size ◽  
Two Dimensions ◽  
Annual Review ◽  
Publication Date ◽  
Fluid Interfaces ◽  
Particle Interactions ◽  
Fluid Interface ◽  
Interfacial Energies ◽  
Multiple Particle

Colloid-sized particles (10 nm–10 μm in characteristic size) adsorb onto fluid interfaces, where they minimize their interfacial energy by straddling the surface, immersing themselves partly in each phase bounding the interface. The energy minimum achieved by relocation to the surface can be orders of magnitude greater than the thermal energy, effectively trapping the particles into monolayers, allowing them freedom only to translate and rotate along the surface. Particles adsorbed at interfaces are models for the understanding of the dynamics and assembly of particles in two dimensions and have broad technological applications, importantly in foam and emulsion science and in the bottom-up fabrication of new materials based on their monolayer assemblies. In this review, the hydrodynamics of the colloid motion along the surface is examined from both continuum and molecular dynamics frameworks. The interfacial energies of adsorbed particles is discussed first, followed by the hydrodynamics, starting with isolated particles followed by pairwise and multiple particle interactions. The effect of particle shape is emphasized, and the role played by the immersion depth and the surface rheology is discussed; experiments illustrating the applicability of the hydrodynamic studies are also examined. Expected final online publication date for the Annual Review of Fluid Mechanics, Volume 54 is January 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

Molecular dynamics investigation of the crystal–fluid interface. I. Bulk properties

1983 ◽  
Vol 79 (10) ◽  
pp. 5095-5104 ◽  
Author(s):  
Jeremy Q. Broughton ◽  
George H. Gilmer
Keyword(s):  
Molecular Dynamics ◽  
Fluid Interface ◽  
Bulk Properties

scholarly journals Manipulating thermal resistance at the solid–fluid interface through monolayer deposition

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4948-4956 ◽  
Author(s):  
Mohammad Rashedul Hasan ◽  
Truong Quoc Vo ◽  
BoHung Kim
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Solid Substrate ◽  
Dynamics Simulation ◽  
Fluid Interface ◽  
Kapitza Length ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

At the interface between monolayer coated solid substrate and fluid, the effect of interfacial mismatch on Kapitza length due to the monolayer particles has been extensively analyzed through a series of non-equilibrium molecular dynamics simulation.

scholarly journals Microscopic Study of Nuclear “Pasta” by Quantum Molecular Dynamics

2002 ◽  
Vol 146 ◽  
pp. 638-639 ◽  
Author(s):  
Gentaro Watanabe ◽  
Katsuhiko Sato ◽  
Kenji Yasuoka ◽  
Toshikazu Ebisuzaki
Keyword(s):  
Molecular Dynamics ◽  
Microscopic Study ◽  
Quantum Molecular Dynamics

scholarly journals Microscopic study of slablike and rodlike nuclei: Quantum molecular dynamics approach

2002 ◽  
Vol 66 (1) ◽  
Author(s):  
Gentaro Watanabe ◽  
Katsuhiko Sato ◽  
Kenji Yasuoka ◽  
Toshikazu Ebisuzaki
Keyword(s):  
Molecular Dynamics ◽  
Microscopic Study ◽  
Quantum Molecular Dynamics

scholarly journals Subatomic-Level Solid/Fluid Boundary of Lennard-Jones Atoms: A Molecular Dynamics Study of Metal-Inert Fluid Interface

2019 ◽  
Vol 9 (12) ◽  
pp. 2439 ◽  
Author(s):  
Yechan Noh ◽  
Truong Vo ◽  
BoHung Kim
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Slip Length ◽  
Mathematical Expression ◽  
Md Simulations ◽  
Kapitza Resistance ◽  
Fluid Interface ◽  
Lennard Jones ◽  
Fluid Boundary ◽  
Definition Of

At the molecular scale, the definition of solid/fluid boundary is ambiguous since its defining precision is comparable to the size of the electron orbitals. It is important to figure out the sub-atomic-level solid/fluid boundary as the definition of the solid/fluid interface is related to estimating various properties such as slip length, Kapitza resistance, confined volume, thermodynamic properties, and material properties. In this work, molecular dynamics (MD) simulations were conducted to show the effects of the solid/fluid boundary on estimating thermodynamic properties. Our results reveal that the different definitions of solid/fluid boundary can cause a considerable impact on quantitative analysis and even qualitative analysis of a nanoscale system. The solid/fluid boundary for Lennard-Jones atoms is determined within sub-atomic precision via heat transfer MD simulations and microscopic heat flux relation. The result shows that solid/fluid boundary is slightly shifted to the fluid regime as the temperature increase. We suggested a mathematical expression of solid/fluid boundary of LJ atom that is theoretically estimated by ignoring the thermal vibration. The results presented in this work are expected to improve the accuracy of analyzing nanoscale phenomena as well as the continuum-based models for nanoscale heat and mass transport.

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