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Proceedings Papers

*Proc. ASME*. HT2020, ASME 2020 Heat Transfer Summer Conference, V001T17A002, July 13–15, 2020

Paper No: HT2020-9089

Abstract

Liquid in a confined environment or immediate vicinity of a surface is a ubiquitous phenomenon in natural and technological systems. In such circumstances, the intermolecular forces between the liquid and surface cannot be neglected, and therefore the thermodynamic properties of liquid can be significantly different from the bulk. Here we present an investigation of equilibrium pressure in hydrophilic nanopore connected to bulk using molecular dynamics simulations. With similar bulk pressure, negative pressure was observed in 2 nm pore while positive pressure equilibrated in 4 nm pore. Due to wall attraction, liquid atoms were layered near the wall inside the pore, which dominated the pore pressure, no matter if it was negative or positive.

Proceedings Papers

*Proc. ASME*. HT2013, Volume 2: Heat Transfer Enhancement for Practical Applications; Heat and Mass Transfer in Fire and Combustion; Heat Transfer in Multiphase Systems; Heat and Mass Transfer in Biotechnology, V002T07A040, July 14–19, 2013

Paper No: HT2013-17002

Abstract

Nonequilibrium molecular dynamics (NEMD) is carried out to investigate the normal and explosive boiling of thin film adsorbed on a metal substrate whose surface is structured by an array of nanoscale spherical copper particles. It is found that superheat degree and size of nanoparticles have significant influences on the location of atoms at multiple times and net evaporation rate. For the cases with nanostructure, liquid respond very quickly and evaporation rate increase with increasing the size of particles from 1 to 2 nm while it decreases for particles diameter of 3 nm.

Proceedings Papers

*Proc. ASME*. HT2012, Volume 1: Heat Transfer in Energy Systems; Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Transport Phenomena in Materials Processing and Manufacturing; Heat and Mass Transfer in Biotechnology; Environmental Heat Transfer; Visualization of Heat Transfer; Education and Future Directions in Heat Transfer, 973-975, July 8–12, 2012

Paper No: HT2012-58551

Abstract

We introduce the modulation-doping strategy in bulk SiGe nanostructures to improve the thermoelectric power factor. By separating charge carriers from their parent atoms via embedding heavily doped nanoparticles inside an intrinsic host matrix, the ionized impurity scattering rate could be largely reduced, resulting in enhanced mobility. By band engineering, the carriers can spill over from nanoparticles into the host matrix, resulting in similar carrier concentrations, Fermi levels and consequently Seebeck coefficients as those of the uniform nanocomposites. In addition, nanoparticles with low thermal conductivities can further reduce the overall thermal conductivity of the sample. Combining the enhanced electrical conductivity, the reduced thermal conductivity and the unaffected Seebeck coefficient, we were able to enhance the thermoelectric properties of Si-rich Si 95 Ge 5 . And therefore were able to fabricate a low-cost sample with a competitive performance as those of the state of the art Si 80 Ge 20 .

Proceedings Papers

*Proc. ASME*. HT2012, Volume 1: Heat Transfer in Energy Systems; Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Transport Phenomena in Materials Processing and Manufacturing; Heat and Mass Transfer in Biotechnology; Environmental Heat Transfer; Visualization of Heat Transfer; Education and Future Directions in Heat Transfer, 635-641, July 8–12, 2012

Paper No: HT2012-58508

Abstract

This paper performs molecular dynamics simulations on flow and heat transfer process of nanofluids containing spherical nanoparticles with various diameters (2–6 nm). Instantaneous rotational velocity components of nanoparticles in a flow field with and without a temperature difference are outputted and compared. Number density method is used to examine the thickness of absorption layer. And by equally dividing the fluid into 60 fluid layers, temperature distributions of nanofluids and base fluid are examined. It was found that rotational speed of nanoparticle decreases with an increasing diameter. By applying temperature difference rotational speed of nanoparticles are generally increased. The rotational speeds of nanoparticles are generally about 1E9 rad/s. the rotation of nanoparticles is attributed to Brownian motion due to their nanoscale size. The diameter of nanoparticles has little effect on the thickness of the absorption layer, and the thickness of absorption layer is about 0.8 nm. By comparing temperature distributions of nanofluids and base fluid, it was found that the internal temperature difference in nanofluids is less than that of base fluid. And according the temperature gradient in nanofluids near the solid wall will be larger, which is better for heat transfer. This phenomenon is attributed to the fast-rotating nanoparticles accompanied by the absorption layer of liquid atoms. The present work examines the rotation of nanoparticles and absorption layer, which is the basis of understanding heat transfer mechanism in nanofluids and proposing mathematical description for the transfer process.

Proceedings Papers

*Proc. ASME*. HT2009, Volume 2: Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Computational Heat Transfer, 159-161, July 19–23, 2009

Paper No: HT2009-88210

Abstract

Upon filling, caged compounds like skutterudites can have their lattice thermal conductivity reduced by 4∼5 times compared with unfilled structures [1]. Recently, it was found that the thermal conductivity in Bi 2 Te 3 /Sb 2 Te 3 superlattice structure is also greatly reduced, even comparing with its corresponding alloy, in the cross-plane direction [2]. A fundamental understanding of thermal conductivity reduction in these structures is important due to their enhanced thermoelectric figure of merit. For filled skutterudites, “phonon-glass-electron-crystal (PGEC)” scheme was adopted to describe the role of guest atoms in the cages constructed by host atoms [3]. The localized and incoherent “rattling” behavior of guest atoms cuts down the mean free path of phonons, which results in reduced lattice thermal conductivity. In this study we apply ultrafast time resolved measurement technique to study coherent phonons in Bi 2 Te 3 /Sb 2 Te 3 superlattice and coherent vibrations in misch metal filled skutterudites, aim to reveal the mechanisms behind thermal conductivity reduction.

Proceedings Papers

*Proc. ASME*. HT2009, Volume 2: Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Computational Heat Transfer, 241-247, July 19–23, 2009

Paper No: HT2009-88370

Abstract

Experimentally understanding the heat transfer in graphene (sheets of graphite a few atoms thick) is important for fundamental physics as well as device applications. In particular, measurements of the heat flow through graphene encased by oxide layers are essential for future graphene-based nanoelectronics, interconnects, and thermal management structures. Here we use a “heat spreader method” to study the heat dissipation performance of encased graphene. Measurements show enhanced heat spreading by a graphene layer as compared to control samples without graphene. At room temperature, the in-plane thermal conductivity of encased graphene sheets of thickness 2 nm and 5 nm is measured to be ∼150 W/m-K, more than one order of magnitude smaller than a published report for a freely-suspended graphene sheet [A. A. Balandin et al., Nano Lett. 8, 902], as well as bulk graphite. We also used a differential 3ω method to measure the thermal contact resistance between graphene and SiO 2 , finding a value around 10 −8 m 2 -K/W at room temperature. Possible reasons for the unexpectedly low thermal conductivity are also discussed.

Proceedings Papers

*Proc. ASME*. HT2007, ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference, Volume 2, 293-301, July 8–12, 2007

Paper No: HT2007-32314

Abstract

Nanofluids have been proposed as a route for surpassing the performance of currently available heat transfer liquids for better thermal management needed in many diverse industries and research laboratories. Recent experiments on nanofluids have indicated a significant increase in thermal conductivity with 0.5 to 2% of nanoparticle loading in comparison to that of the base fluid. But the extent of thermal conductivity enhancement sometimes greatly exceeds the predictions of well established classical theories like Maxwell and Hamilton Crosser theory. In addition to that, these classical theories can not explain the temperature and nanoparticle size dependency of nanofluid thermal conductivity. Atomistic simulation like molecular dynamics simulation can be a very helpful tool to model the enhanced nanoscale thermal conduction and predict thermal conductivities in different situations. In this study a model nanofluid system of copper nanoparticles in argon base fluid is successfully modeled by equilibrium molecular dynamics simulation in NVT ensemble and thermal conductivities of base fluid and nanofluids are computed using Green Kubo method. The interatomic interactions between solid copper nanoparticles, base liquid argon atoms and between solid copper and liquid argon are modeled by Lennard Jones potential with appropriate parameters. For different volume fractions of nanoparticle loading, the thermal conductivities are calculated. The nanoparticle size effects on thermal conductivities of nanofluids are also systematically studied. This study indicates the usefulness of MD simulation to calculate thermal conductivity of nanofluid and explore the higher thermal conduction in molecular level.

Proceedings Papers

*Proc. ASME*. HT2007, ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference, Volume 1, 933-935, July 8–12, 2007

Paper No: HT2007-32843

Abstract

Optical properties of silver nanoparticles with different diameters are investigated based on the electronic structures of component silver atoms. Within the frame of tight binding method, the local density of states of each silver atom is obtained through a recursive approach that extracts the required information directly from the Hamilton matrix. Then the interaction between the electric field of incident light and electrons in the nanoparticles is simulated to characterize their optical features and the size effects were interpreted according the results.

Proceedings Papers

*Proc. ASME*. HT2007, ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference, Volume 1, 47-51, July 8–12, 2007

Paper No: HT2007-32590

Abstract

The dependence of molecular motion on the dissociative adsorption mechanism of hydrogen molecule (H 2 ) on platinum (Pt) surface was studied by Molecular Dynamics (MD) method. An interaction between atoms was considered by the Embedded Atom Method (EAM). A potential between an H atom and a Pt atom was determined from results of Density Functional Theory (DFT). Dissociation probabilities of three surface conditions, that is, (1) when the surface temperature is 300 K, (2) when the surface temperature is 0 K with allowing motion of the surface atoms and (3) when the surface temperature is 0 K with prohibiting motion of the surface atoms, were obtained. From results of the simulations, the effect of surface motion on dissociation probability was analyzed as a function of initial energy of the dissociating molecule or the surface conditions. First, it was concluded that the increase in the dissociation probability of the case (3) by the increase in the initial translational energy of H 2 molecule is gentle compared with those of the other cases. Additionally, the minimum initial translational energy of H 2 molecule of case (3) at which the H 2 molecule can dissociate is the smallest among all of three cases. It was found that this is because the range of the dissociation barrier distribution for the case (3) is wider than those for the other cases due to the thermal motion of surface atoms. Moreover, the effect of translational and rotational motion of molecule on the dissociation probability was analyzed. It was concluded that the dissociation probability increases with the increase in the translational energy while it decreases with the increase in the rotational energy when the rotational energy is small.

Proceedings Papers

*Proc. ASME*. HT2008, Heat Transfer: Volume 1, 25-34, August 10–14, 2008

Paper No: HT2008-56403

Abstract

Extensive research about superlattices with a very low thermal conductivity was performed to design thermoelectric materials. Indeed, the thermoelectric figure of merit ZT varies with the inverse of the thermal conductivity but is directly proportional to the power factor. Unfortunately, as nanowires, superlattices reduce heat transfer in only one main direction. Moreover, they often show dislocations owing to lattice mismatches. Therefore, fabrication of nanomaterials with a ZT larger than the alloy limit usually fails with the superlattices. Self-assembly is a major epitaxial technology to fabricate ultradense arrays of germaniums quantum dots (QD) in a silicon matrix for many promising electronic and photonic applications as quantum computing. We theoretically demonstrate that high-density three-dimensional (3-D) periodic arrays of small self-assembled Ge nanoparticles (i.e. the QDs), with a size of some nanometers, in Si can show a very low thermal conductivity in the three spatial directions. This property can be considered to design thermoelectric devices, which are compatible with the complementary metal-oxide-semiconductor (CMOS) technologies. To obtain a computationally manageable model of these nanomaterials, we simulate their thermal behavior with atomic-scale 3-D phononic crystals. A phononic-crystal period (supercell) consists of diamond-like Si cells. At each supercell center, we substitute Si atoms by Ge atoms in a given number of cells to form a box-like Ge nanoparticle. The phononic-crystal dispersion curves, which are computed by classical lattice dynamics, are flat compared to those of bulk Si. In an example phononic crystal, the thermal conductivity can be reduced below the value of only 0.95 W/mK or by a factor of at least 165 compared to bulk silicon at 300 K. Close to the melting point of silicon, we obtain a larger decrease of the thermal conductivity below the value of 0.5 W/mK, which is twice smaller than the classical Einstein Limit of single crystalline Si. In this paper, we use an incoherent-scattering approach for the nanoparticles. Therefore, we expect an even larger decrease of the phononic-crystal thermal conductivity when multiple-scattering effects, as multiple reflections and diffusions of the phonons between the Ge nanoparticles, will be considered in a more realistic model. As a consequence of our simulations, a large ZT could be achieved in 3-D ultradense self-assembled Ge nanoparticle arrays in Si. Indeed, these nanomaterials with a very small thermal conductivity are crystalline semiconductors with a power factor that can be optimized by doping using CMOS-compatible technologies, which is not possible with other recently-proposed nanomaterials.

Proceedings Papers

*Proc. ASME*. HT2008, Heat Transfer: Volume 1, 385-388, August 10–14, 2008

Paper No: HT2008-56390

Abstract

Recent experimental results show that precipitation of nanoparticles on heater surfaces can result in heat flux enhancements observed in nanofluids. These precipitated nanoparticles can potentially act as nano-fins. Hence, in this study molecular dynamic simulations are performed to study the interfacial thermal resistance between a nanofin and a working fluid. A (5, 5) carbon nanotube (CNT) of diameter 6.78 Å and various lengths are immersed in various fluids in these analyses. For this simulation the total numbers of the fluid molecules, and the breath and the height of the cell are kept constant. So due to the different densities of the matrix, the length of the cell as well as the length of the nanotube is different for each matrix. In these simulations, the nanotube is placed at the centre of the cell and the fluid molecules surround the nanotube. Periodic boundary conditions are applied in all the directions. So the system under consideration is array of long nanotubes aligned in the horizontal direction. Simulation procedure consists of first minimizing the system. During the minimization the system is allowed to relax. During the simulations, nanotube and water molecules are allowed to move but the cell size remains constant. After minimization, NVT process is performed for 10ps to scale the velocities so that the average temperature of the cell is 300K. After the ensemble is equilibrated to the base temperature of 300K, the temperature of the nanotube is raised to 750K, by scaling the velocities of the carbon atoms. In the next step the system is allowed to relax under constant energy. This is done by performing the NVE equilibration for 10ps. The difference in the temperature of the carbon nanotube and the fluid is then calculated and plotted against the equilibration time. For the CNT-fluid system, the temperature decreases exponentially with time as predicted by various researchers in the literature. From the graphs the interfacial resistance for 1-Hexene, 1,7-Dodecene and 1,7,13-Octadecene is estimated and the effect of polymer chains is investigated.

Proceedings Papers

*Proc. ASME*. HT2005, Heat Transfer: Volume 1, 365-370, July 17–22, 2005

Paper No: HT2005-72200

Abstract

In this paper, molecular dynamics (MD) simulation is employed to compute thermal conductivity, dispersion curves and single mode relaxation times for bulk silicon. A newly-developed environment-dependent interatomic potential (EDIP) is used in our simulations. Using the Green-Kubo method, simulations of bulk silicon thermal conductivity are conducted using 216 to 4096 atoms. The effect of domain size is explored for different temperatures. Thermal conductivity predictions are found to converge to a bulk value for simulations containing 1000 atoms or more, even though the domain is much smaller than the phonon mean free path. A domain-size independent thermal conductivity is computed for temperatures ranging from 300 K to 1000 K and is shown to compare reasonably well with experimental data without the need for correction factors. The MD results are analyzed to obtain phonon dispersion curves along the [100] direction. Dispersion curves are also obtained using EDIP under a harmonic approximation and the classical dynamical matrix approach. The two sets of curves agree reasonably well. Furthermore, single mode phonon relaxation times are computed from the MD simulations. The trend can be curve-fit by third or fourth-order polynomials.

Proceedings Papers

*Proc. ASME*. HT2005, Heat Transfer: Volume 1, 449-457, July 17–22, 2005

Paper No: HT2005-72577

Abstract

Nanofluids, that is liquids containing nanometer sized metallic or non-metallic solid nanoparticles show an increase in thermal conductivity compared to that of the base liquid. In this paper we present numerical results obtained from Molecular Dynamics Simulations of a solid-liquid system comprising of Lennard-Jones atoms used to study the liquid layering on solid nanoparticles. It is found that close to the solid surface the liquid atoms form ordered layers which display higher thermal conductivity compared to the bulk liquid. We also present a model for thermal conductivity of nanofluids based on the theory of Brownian motion of a free particle and show that the thermal conductivity of the nanofluid predicted from the model agrees qualitatively with the experimental observations.

Proceedings Papers

*Proc. ASME*. HT2005, Heat Transfer: Volume 3, 105-111, July 17–22, 2005

Paper No: HT2005-72051

Abstract

We demonstrate the multiscale analysis of the transport phenomena in a low pressure reactor. In this method, the macroscopic phenomena such as the temperature and the density distribution are related to the microscopic electronic structure of atom/molecule. By connecting the different scales with physical models, the macroscopic properties are obtained starting from the first principle calculation without any empirical parameters. Here, we take the silicon epitaxial growth from a gas mixture of silane and hydrogen as an example. As the first step of this method, we calculated the intermolecular potential energy of SiH 4 /H 2 using the ab initio molecular orbital calculations. Then, an analytical pair potential model was constructed to reproduce the potential energy surface obtained from the ab initio calculation. We have confirmed the validation of the potential model by comparing the experimental data of the transport properties with the molecular dynamics simulation using the potential model. Subsequently, the binary molecular collision models were constructed by the classical trajectory calculation using the potential model as the second step of the multiscale analysis. The trajectory calculations were conducted for the various combinations of the initial translational and the rotational energy. Through the statistical analysis of the trajectory calculations, the elastic/inelastic collision cross section and the scattering angle model were constructed. Finally, the direct simulation Monte Carlo simulation of flow field in a low parssure reactor was executed. The thin film thickness distribution was also investigated and discussed. This method was extended to analyze the surface reaction, which is an ongoing research work and only the current progress is reported here.

Proceedings Papers

*Proc. ASME*. HT2005, Heat Transfer: Volume 1, 25-27, July 17–22, 2005

Paper No: HT2005-72390

Abstract

We performed molecular dynamics simulations of argon liquid enclosed in an infinitely extended channel made out of platinum atoms. It was found that for small temperatures the van der Waals forces at the liquid-substrate interface are increased. Using this fact and the nature of argon, that this liquid thermally contracts if cooled, phase transition of liquid to vapor could also be achieved in this nanocavity of constant volume. However, the phase diagram is altered significantly compared to bulk argon.

Proceedings Papers

*Proc. ASME*. HT2005, Heat Transfer: Volume 1, 427-432, July 17–22, 2005

Paper No: HT2005-72477

Abstract

We study the convective heat transport phenomenon of liquid in a nanoscale straight channel by performing the non-equilibrium molecular dynamics simulation (NEMD). Fundamental heat transfer phenomenon distinctive in a nanoscale is reported by Han and Lee [Phys. Rev. E 70, 061205 (2004)]. It is the significant heat transfer in the upstream direction even in the absence of temperature gradient in the direction. A planar Poiseuille flow is considered in the simulation, where liquid argon in a straight channel of Pt atoms is driven by a gravity-like body force. The intermolecular force and plane peculiar velocity mainly induces the heat transfer, which becomes significant when the velocity gradient is sizable in the range of the intermolecular force. While the simulation results agree well with the prediction by Navier-Stokes (NS) equation and Fourier’s law, the heat transfer remains of a significant amount. The heat transfer depends on the velocity gradient in a nonlinear fashion, which can not be accounted for the third order generalized Fourier’s law in the literature.

Proceedings Papers

*Proc. ASME*. HT2003, Heat Transfer: Volume 3, 1-11, July 21–23, 2003

Paper No: HT2003-47003

Abstract

In this work, large-scale molecular dynamics simulation is conducted to explore nanoscale manufacturing with laser-assisted scanning tunneling microscope. Employing a super parallel computer, more than 100 million atoms are modeled to provide substantial details about how the localized thermal and mechanical perturbations result in surface nanostructures. It is found that thermal equilibrium cannot be established due to the small number of atoms. Extremely localized stress accumulation beneath the sample surface results in an explosion of the melted/vaporized material, leaving a nanoscale hole on the sample surface. Normal and shear stress development is observed. Stress propagation in space is strongly influenced by the anisotropic nature of the crystal. The high pressure in the melted/vaporized region pushes the melt adjacent to the solid to move, thereby forming a protrusion at the edge of the hole. More importantly, visible structural destruction is observed in the region close to the bottom of the sample. These destructions are along the direction of 45 degrees with respect to the axial direction, and are attributed to the strong tensile stress. Atomic dislocation is observed in the destructed regions.

Proceedings Papers

*Proc. ASME*. HT2003, Heat Transfer: Volume 3, 699-709, July 21–23, 2003

Paper No: HT2003-47158

Abstract

Molecular dynamics (MD) simulations of liquid-vapor interfaces were performed to determine mean property variations and property fluctuations in the liquid-vapor interfacial region at various reduced temperatures. The interfacial region typically has a thickness on the order of a few nanometers for systems of practical interest. The system’s initial conditions were specified as a bulk liquid region sandwiched between two bulk vapor regions. Simulations were run using a Lennard-Jones 6-12 potential function between the atoms with appropriate parameters for Argon atoms. As the simulation was performed, interfacial region property data was collected over time. The resulting property data are shown to establish trends similar to those indicated by theoretical and experimental results reported elsewhere. The peak fluctuations of mass density and free energy density were determined to be approximately equal in magnitude when normalized with the difference in their respective bulk values at a given temperature. These fluctuations were found to increase rapidly with temperature. The fluctuations in the interfacial thickness and interfacial position follow a functional dependence on temperature similar to that exhibited by the mean value of interfacial thickness. In addition to exploring fluctuations in the interfacial region, two new methods were developed to determine interfacial tension through methods involving integration of excess free energy density across the interfacial region. These techniques were shown to yield mean results similar to theoretical predictions and those using conventional techniques. In addition, the time required for computation using the new techniques is significantly reduced due to less computational time per step and fewer required steps for convergence to a mean value.

Proceedings Papers

*Proc. ASME*. HT2003, Heat Transfer: Volume 3, 711-714, July 21–23, 2003

Paper No: HT2003-47164

Abstract

In typical atomistic simulations of simple liquids, the Lennard-Jones interatomic pair potential is truncated so that algorithms scale as N atoms rather N atoms 2 , which would be the case if an interaction were computed explicitly for all atom pairs. However, it is known that interfacial properties are sensitive to the cutoff radius selected. Corrections for the missing ‘tails’ of the potential can reduce the error, but cannot eliminate it because the liquid and vapor densities are also sensitive to the cutoff radius. In light of this, we have developed and implemented a N log N particle-particle particle-mesh (P 3 M) algorithm to evaluate the 1/r 6 dispersive forces between Lennard-Jones fluid molecules without truncation. Statistical expression for the surface tension also scale as N 2 if potentials are not truncated, so we also developed a P 3 M formulation for computing surface tension. The techniques are demonstrated on a thin liquid film suspended in equilibrium with its own vapor. Simulations at several temperatures between the triple point and the critical point are compared with the available data. The expense of the algorithm is competitive for simple geometries and seems preferable in non-trivial geometries without the possibility of tail corrections.