A Molecular Dynamics Study on Relationship between Thermal Transport Mechanism and Spectral Heat Flux through a Liquid-solid Interface

2019 ◽  
Vol 2019 (0) ◽  
pp. J05415
Author(s):  
Ryosuke SAKAMOTO ◽  
Kunio FUJIWARA ◽  
Masahiko SHIBAHARA
Keyword(s):  
Molecular Dynamics ◽  
Heat Flux ◽  
Thermal Transport ◽  
Transport Mechanism ◽  
Solid Interface

Thermal Transport through Solid-Solid Interface with an Interlayer

2011 ◽  
Vol 483 ◽  
pp. 750-754
Author(s):  
Ya Dong Liu ◽  
Ke Dong Bi ◽  
Yun Fei Chen ◽  
Min Hua Chen
Keyword(s):  
Thermal Conductivity ◽  
Heat Flux ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
System Size ◽  
Simulation System ◽  
Nonequilibrium Molecular Dynamics ◽  
Solid Interface ◽  
Interface Thermal Resistance ◽  
System Temperature

Nonequilibrium molecular dynamics (NEMD) approach is developed to investigate the thermal transport across a solid-solid interface between two different materials with an interlayer around it. The effects of system size and the interlayer material’s properties on the interface thermal resistance are considered in our model. The NEMD simulations show that the addition of an interlayer between two highly dissimilar lattices depresses the interface thermal resistance effectively. Meanwhile, the effective thermal conductivity along the direction of heat flux is enhanced with the increasing system temperature. Moreover, the interface thermal resistance after including an interlayer does not depend strongly on the simulation system size.

scholarly journals Atomic-scale thermal manipulation with adsorbed atoms on a solid surface at a liquid-solid interface

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Kunio Fujiwara ◽  
Masahiko Shibahara
Keyword(s):  
Heat Flux ◽  
Solid Surface ◽  
Thermal Transport ◽  
Local Heat ◽  
Atomic Scale ◽  
Single Atom ◽  
Solid Interface ◽  
Adsorbed Atoms ◽  
Local Heat Flux ◽  
Thermal Manipulation

Abstract Modulating thermal transport through interfaces is one of the central issues in nanoscience and nanotechnology. This study examined thermal transport between atoms adsorbed on a solid surface and a liquid phase based on non-equilibrium molecular dynamics. The heat flux was detected at sub-atomic spatial resolution, yielding a two-dimensional map of local heat flux in the vicinity of the adsorbed atoms on the surface. Based on the detected heat flux, the possibility of atomic-scale thermal manipulation with the adsorbed atoms was examined by varying the interaction strengths between the liquid molecules and atoms adsorbed on the surface. The results of the local heat flux at the single-atom scale clearly showed effects of the adsorbed atoms on the thermal transport through the liquid-solid interface; they can significantly enhance the heat flux at the single-atom scale using degrees of freedom normal to the macroscopic temperature gradient. The effect was especially evident for a low wettability surface, which provides key information on local enhancement at the single-atom scale of the thermal transport through a liquid-solid interface.

Molecular Basis of Glucose Transport Mechanism in Plants

2019 ◽  
Author(s):  
Balaji Selvam ◽  
Ya-Chi Yu ◽  
Liqing Chen ◽  
Diwakar Shukla
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Conformational Changes ◽  
Transport Mechanism ◽  
Conformational Dynamics ◽  
Site Directed Mutagenesis ◽  
Free Energy Barrier ◽  
Transport Cycle ◽  
Dynamics Simulations

<p>The SWEET family belongs to a class of transporters in plants that undergoes large conformational changes to facilitate transport of sugar molecules across the cell membrane. However, the structures of their functionally relevant conformational states in the transport cycle have not been reported. In this study, we have characterized the conformational dynamics and complete transport cycle of glucose in OsSWEET2b transporter using extensive molecular dynamics simulations. Using Markov state models, we estimated the free energy barrier associated with different states as well as 1 for the glucose the transport mechanism. SWEETs undergoes structural transition to outward-facing (OF), Occluded (OC) and inward-facing (IF) and strongly support alternate access transport mechanism. The glucose diffuses freely from outside to inside the cell without causing major conformational changes which means that the conformations of glucose unbound and bound snapshots are exactly same for OF, OC and IF states. We identified a network of hydrophobic core residues at the center of the transporter that restricts the glucose entry to the cytoplasmic side and act as an intracellular hydrophobic gate. The mechanistic predictions from molecular dynamics simulations are validated using site-directed mutagenesis experiments. Our simulation also revealed hourglass like intermediate states making the pore radius narrower at the center. This work provides new fundamental insights into how substrate-transporter interactions actively change the free energy landscape of the transport cycle to facilitate enhanced transport activity.</p>

scholarly journals Proton Transport Mechanism and Pathways in the Superprotonic Phase of M3H(AO4)2 Solid Acids from Ab Initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Boris Merinov ◽  
Sergey Morozov
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Solid Acids ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Dynamics Simulations ◽  
Experimental And Theoretical Studies ◽  
Superprotonic Phase

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

scholarly journals Electro-thermal transport in disordered nanostructures: a modeling perspective

2020 ◽  
Vol 2 (7) ◽  
pp. 2648-2667
Author(s):  
Fabian Ducry ◽  
Jan Aeschlimann ◽  
Mathieu Luisier
Keyword(s):  
Molecular Dynamics ◽  
Quantum Transport ◽  
Thermal Transport ◽  
Thermal Effects ◽  
Critical Role ◽  
Random Access ◽  
Shed Light

We review here how molecular dynamics and quantum transport can be combined to shed light on the performance of, for example, conductive bridging random access memories, and we show that electro-thermal effects play a critical role.

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