Thermal Conductivity and Thermal Mechanism of Octadecane from Molecular Dynamics Simulations

2012 ◽  
Vol 501 ◽  
pp. 139-144
Author(s):  
Qing Ling Li ◽  
Wen Juan Zheng ◽  
Yan Wang ◽  
Yan Zhou
Keyword(s):  
Heat Transfer ◽  
Phase Transition ◽  
Thermal Conductivity ◽  
Contact Interface ◽  
Transfer Resistance ◽  
Material Studio ◽  
Increasing Trend ◽  
Thermal Mechanism ◽  
Dynamics Simulations ◽  
Solid Liquid

The physical model of the octadecane in the paraffin is established by Material Studio software in this paper, thermal conductivity and micro-thermal mechanism of octadecane are simulated by program LAMMPS. Results show that: the thermal conductivity of octadecane is about , which has an increasing trend with enhancement of temperature; simultaneously it mainly relies on the molecular or atomic thermal vibration to transmit heat. When the octadecane has phase transition, reducing of thermal conductivity is due to the increasing of heat transfer resistance of solid-liquid contact interface.

Possible Mechanisms for Thermal Conductivity Enhancement in Nanofluids

2006 ◽  
Author(s):  
Amit Gupta ◽  
Xuan Wu ◽  
Ranganathan Kumar
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Brownian Motion ◽  
Brownian Dynamics ◽  
Lattice Vibration ◽  
Experimental Studies ◽  
High Heat ◽  
Conductivity Enhancement ◽  
High Heat Transfer ◽  
Dynamics Simulations

This study discusses the merits of various physical mechanisms that are responsible for enhancing the heat transfer in nanofluids. Experimental studies have cemented the claim that ‘seeding’ liquids with nanoparticles can increase the thermal conductivity of the nanofluid by up to 40% for metallic and oxide nanoparticles dispersed in a base liquid. Experiments have also shown that the rise in conductivity of the nanofluid is highly dependent on the size and concentration of the nanoparticles. On the theoretical side, traditional models like Maxwell or Hamilton-Crosser models cannot explain this unusually high heat transfer. Several mechanisms have been postulated in the literature such as Brownian motion, thermal diffusion in nanoparticles and thermal interaction of nanoparticles with the surrounding fluid, the formation of an ordered liquid layer on the surface of the nanoparticle and microconvection. This study concentrates on 3 possible mechanisms: Brownian dynamics, microconvection and lattice vibration of nanoparticles in the fluid. By considering two nanofluids, copper particles dispersed in ethylene glycol, and silica in water, it is determined that translational Brownian motion of the nanoparticles, presence of an interparticle potential and the microconvection heat transfer are mechanisms that play only a smaller role in the enhancement of thermal conductivity. On the other hand, the lattice vibrations, determined by molecular dynamics simulations show a great deal of promise in increasing the thermal conductivity by as much as 23%. In a simplistic sense, the lattice vibration can be regarded as a means to simulate the phononic transport from solid to liquid at the interface.

Molecular Dynamics Simulations of Interfacial Heat and Mass Transfer at Nanostructured Surface

2007 ◽  
Author(s):  
Gyoko Nagayama ◽  
Masako Kawagoe ◽  
Takaharu Tsuruta
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Boundary Condition ◽  
Thermal Resistance ◽  
Hydrodynamic Resistance ◽  
Hydrophilic Surface ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
The Continuum

The nanoscale heat and mass transport phenomena play important roles on the applications of nanotechnologies with great attention to its differences from the continuum mechanics. In this paper, the breakdown of the continuum assumption for nanoscale flows has been verified based on the molecular dynamics simulations and the heat transfer mechanism at the nanostructured solid-liquid interface in the nanochannels is studied from the microscopic point of view. Simple Lennard-Jones (LJ) fluids are simulated for thermal energy transfer in a nanochannel using nonequilibrium molecular dynamics techniques. Multi-layers of platinum atoms are utilized to simulate the solid walls with arranged nanostructures and argon atoms are employed as the LJ fluid. The results show that the interface structure (i.e. the solid-like structure formed by the adsorption layers of liquid molecules) between solid and liquid are affected by the nanostructures. It is found that the hydrodynamic resistance and thermal resistance dependents on the surface wettability and for the nanoscale heat and fluid flows, the interface resistance cannot be neglected but can be reduced by the nanostructures. For the hydrodynamic boundary condition at the solid-liquid interface, the no-slip boundary condition holds good at the super-hydrophilic surface with large hydrodynamic resistance. However, apparent slip is observed at the low hydrodynamic resistance surface when the driving force overcomes the interfacial resistance. For the thermal boundary condition, it is found that the thermal resistance at the interface depends on the interface wettability and the hydrophilic surface has lower thermal resistance than that of the hydrophobic surfaces. The interface thermal resistance decreases at the nanostructed surface and significant heat transfer enhancement has been achieved at the hydrophilic nanostructured surfaces. Although the surface with nanostrutures has larger surface area than the flat surface, the rate of heat flux increase caused by the nanostructures is remarkable.

Heat Transfer Across Crystalline and Amorphous Silicon Surfaces in Contact With Water and the Effects of the Interfacial Liquid Structuring

2018 ◽  
Author(s):  
Luis E. Paniagua-Guerra ◽  
C. Ulises Gonzalez-Valle ◽  
Bladimir Ramos-Alvarado
Keyword(s):  
Heat Transfer ◽  
Amorphous Silicon ◽  
Linear Response Theory ◽  
Silicon Surfaces ◽  
Liquid Interfaces ◽  
Thermal Boundary Conductance ◽  
Wide Range ◽  
Out Of Plane ◽  
Dynamics Simulations ◽  
Solid Liquid

The understanding of nanoscale heat transfer across solid-liquid interfaces poses similar challenges as solid-solid interfaces; however, the higher mobility of liquid particles increases the complexity of this problem. It has been observed that liquid particles tend to form organized structures in the vicinity of solid surfaces; additionally, the formation of such structures has been reported to correlate with heat transfer across interfaces. Classical molecular dynamics simulations were used to investigate the behavior of liquid water in contact with crystalline and amorphous silicon. The in-plane and out-of-plane structure of interfacial water was characterized under different artificial wettability conditions, i.e., the silicon-water interaction potentials were calibrated to reproduce a wide range of wettability conditions. The change in the vibrational density of states was analyzed in order to quantify the mismatch between modes on both sides of the solid-liquid interfaces. Linear response theory was used to calculate the thermal boundary conductance at the different interfaces and a correlation was found between surface chemistry and heat transfer.

Investigation of Interfacial Thermal Resistance on Nano-Structures Using Molecular Dynamics Simulations

2010 ◽  
Author(s):  
Navdeep Singh ◽  
Debjyoti Banerjee
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Thermal Resistance ◽  
Md Simulations ◽  
Interfacial Thermal Resistance ◽  
Filler Materials ◽  
Nano Structures ◽  
Dynamics Simulations ◽  
Very High

Due to their very high thermal conductivity carbon nanotubes have been found to be an excellent material for thermal management. Experiments have shown that the heaters coated with carbon nanotubes increase the heat transfer by as much as 60%. Also when nanotubes are used as filler materials in composites, they tend to increase the thermal conductivity of the composites. But the increase in the heat transfer and the thermal conductivity has been found to be much less than the calculated values. This decrease has been attributed to the interfacial thermal resistance between the carbon nanotubes and the surrounding material. MD simulations were performed to study the interfacial thermal resistance between the carbon nanotubes and the liquid molecules. In the simulations, the nanotube is placed at the center of the simulation box and a temperature of 300K is imposed on the system. Then the temperature of the nanotube is raised instantaneously and the system is allowed to relax. From the temperature decay, the interfacial thermal resistance between the carbon nanotube and the liquid molecules is calculated. In this study the liquid molecules under investigation are n-heptane, n-tridecane and n-nonadecane.

scholarly journals Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

2021 ◽  
Author(s):  
Penghua Ying ◽  
Jin Zhang ◽  
Zheng Zhong
Keyword(s):  
Phase Transition ◽  
Thermal Conductivity ◽  
Transport Property ◽  
Thermal Transport ◽  
Phonon Scattering ◽  
Transition Process ◽  
Thermal Transport Property ◽  
Potential Applications ◽  
Flexible Metal ◽  
Dynamics Simulations

<p></p><p>Soft porous crystals (SPCs) or flexible metal-organic frameworks have great potential applications in gas storage and separation, in which SPCs can undergo phase transition due to external stimuli. Thus, understanding the effect of phase transition on the thermal transport in SPCs becomes extremely crucial, because the latent heat generated in aforementioned applications is needed to be effectively removed. In this paper, taking the isorecticular DUT series as an example, the thermal transport property of SPCs during the phase transition from the large pore (lp) phase to the narrow pore (np) phase is comprehensively investigated by molecular dynamics simulations together with the Green-Kubo method. According to our calculations, all DUT structures exhibit an ultralow thermal conductivity smaller than 0.2 Wm<sup>-1</sup>K<sup>-1</sup>. In addition, we find that the effect of phase transition on the thermal transport property of different DUT materials considered here strongly depends on their porosity. As for DUT-48, its lp phase has a thermal conductivity larger than that of its np phase. However, in other DUT materials, i.e, DUT-47, DUT-49, DUT-50, and DUT-151 the thermal transport property of their lp phase is found to be weaker than that of their np phase. This complicated effect of phase transition on the thermal transport in SPCs can be explained by a porosity-dominated competition mechanism between the increased volumetric heat capacity and the aggravated phonon scattering during the phase transition process.</p><p></p>

scholarly journals THE ACTIVE METHOD OF CONTROL THE THERMAL CONDUCTIVITY OF BUILDING MATERIALS AND PRODUCTS

2019 ◽  
Vol 4 (7) ◽  
pp. 57-62
Author(s):  
Д. Карпов ◽  
Denis Karpov
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Test Object ◽  
Building Materials ◽  
Thermal Control ◽  
Non Destructive Testing ◽  
Destructive Testing ◽  
Transfer Resistance ◽  
Non Destructive ◽  
Controlled Object

Thermal control refers to non-destructive testing methods. There are passive and active thermal non-destructive testing. With passive thermal control, the test object is characterized by a temperature field formed during its operation. With active thermal control, an additional source of thermal stimulation of the controlled object is used. Thermal control is widely used in various sectors of construction, energy, engineering and transport. The paper proposes a variant of active thermal non-destructive control of thermal conductivity coefficient of building materials and products on the example of a fragment of a building structure made of silicate bricks. The controlled object is subjected to thermal stimulation by an external source of thermal energy until the fixed thermal regime. Thermography of the test object surfaces is performed. The average values of surfaces temperature or individual sections of controlled object are calculated. The heat equation determines a controlled parameter - the heat coefficient of the object under control. The thermal resistance (heat transfer resistance) of the controlled object is calculated with a known coefficient of thermal conductivity. The heat transfer coefficient is calculated with a known coefficient of thermal resistance (heat transfer resistance). The method is implemented in the laboratory. It can be used in field and operating conditions for accurate and rapid determination of the key thermal properties of building materials and products.

scholarly journals New methodology for the heat flow prediction for different construction materials

2018 ◽  
Vol 180 ◽  
pp. 02006
Author(s):  
Elhadj Benachour ◽  
Belkacem Draoui ◽  
Bachir Imine ◽  
Khadidja Asnoune ◽  
Allaoua Boumediene ◽  
...  
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Lower Energy ◽  
Energy Levels ◽  
Thermal Flux ◽  
Construction Materials ◽  
Single Equation ◽  
The Other ◽  
Flow Prediction ◽  
Solid Liquid

Among the ways of energy transfer by conduction is that of molecular interaction, in which the greater motion of a molecule at a higher energy level (temperature) imparts energy to adjacent molecules at lower energy levels. This type of transfer is present, to some degree, in all systems in which a temperature gradient exists and in which molecules of a solid, liquid, or gas are present. So, in heat transfer, the thermal conductivity of a substance is an intensive property that indicates its ability to conduct heat In particular in the building sector. The thermal flux is often measured with a mathematical analysis but for the same material, on the other hand the estimate will be disruptive and sometimes very difficult when the material changes. In this paper, a single equation for predicting heat flux of different materials is given.

Thermal Transport in Self-Assembled Conductive Networks for Thermal Interface Materials

2011 ◽  
Vol 133 (2) ◽  
Author(s):  
Lin Hu ◽  
William Evans ◽  
Pawel Keblinski
Keyword(s):  
Thermal Conductivity ◽  
Effective Thermal Conductivity ◽  
Volume Fraction ◽  
Liquid Solution ◽  
Thermal Interface Materials ◽  
Thermal Interface ◽  
Rapid Formation ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Interface Materials

We present a concept for development of high thermal conductivity thermal interface materials (TIMs) via a rapid formation of conductive network. In particular we use molecular dynamics simulations to demonstrate the possibility of a formation of a network of solid nanoparticles in liquid solution and establish wetting and volume fraction conditions required for a rapid formation of such network. Then, we use Monte-Carlo simulations to determine effective thermal conductivity of the solid/liquid composite material. The presence of a percolating network dramatically increases the effective thermal conductivity, as compared to values characterizing dispersed particle structures.

The Experimental Research and Numerical Simulation on Thermal Properties of Molten Salt at Melting Point

2009 ◽  
Author(s):  
Yannan Liang ◽  
Jiemin Zhou ◽  
Ying Yang ◽  
Ye Wu ◽  
Yanyan He
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Thermal Properties ◽  
Phase Change ◽  
Molten Salts ◽  
Phase Change Materials ◽  
Heat Storage ◽  
Phase Interface ◽  
Measuring System ◽  
Solid Liquid

The use of phase-change materials for latent heat storage is a new type of environmentally-friendly energy-saving technologies. Molten salts, one kind of phase-change materials, which have high latent heats, and whose phase transition temperatures match the high temperatures of heat engines, are the most widely used high-temperature phase-change heat storage materials. However, the heat transfer at solid/liquid phase interface belongs to Micro/Nanoscale Heat transfer, lots of the thermal properties of molten salt at melting point is difficult to test. In this investigation, based on the theory that the thermal conductivity can be determined by measuring the speed of the propagation of the solid/liquid phase interface during phase change, a set of system is developed to investigate the thermal conductivity of molten salts at liquid/solid phase transformation point. Meanwhile, mathematical calculation is applied to intuitively simulate the melting and solidifying process in the phase change chamber, by which the error could be analyzed and partly corrected and the result precision could also be increased. And a series of verification experiments have been performed to estimate the precision and the applicability of the measuring system to evaluate the feasibility of the method and measuring system. This research will pave the way to the follow-on research on heat storage at high temperature in industry.

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