# Yuwen Zhang

## Contact Details

NameYuwen Zhang |
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## Pubs By Year |
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## Pub CategoriesPhysics - Computational Physics (18) Physics - Materials Science (12) Physics - Fluid Dynamics (11) Physics - Soft Condensed Matter (2) Physics - Chemical Physics (1) Physics - Mesoscopic Systems and Quantum Hall Effect (1) Mathematics - Numerical Analysis (1) |

## Publications Authored By Yuwen Zhang

Effects of nanostructured defects of copper solid surface on the bubble growth in liquid argon have been investigated through a hybrid atomistic-continuum method. The same solid surfaces with five different nanostructures, namely, wedge defect, deep rectangular defect (R-I), shallow rectangular defect (R-II), small rectangular defect (R-III) and no defect, have been modeled at molecular level. The liquid argon is placed on top of the hot solid copper with superheat of 30 K after equilibration is achieved with CFD-MD coupled simulation. Read More

The femtosecond laser pulse heating of silver film is investigated by performing quantum mechanics (QM), molecular dynamics (MD) and two temperature model (TTM) integrated multiscale simulation. The laser excitation dependent electron thermophysical parameters (electron heat capacity, electron thermal conductivity, and effective electron-phonon coupling factor) are determined from ab initio QM calculation, and implemented into TTM description of electron thermal excitation, heat conduction, as well as electron-phonon coupled thermal energy transport. The kinetics of atomic motion is modeled by MD simulation. Read More

Ab initio quantum mechanics, classical molecular dynamics and two-temperature model integrated multiscale simulation is carried out to study the film thickness dependent the femtosecond laser heating of silver. As an interval of 130.7296 nm, five silver films with increasing thickness from 392. Read More

By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics and two-temperature model. The results indicated that the electron thermal conductivity obtained from ab initio calculation leads to faster thermal diffusion than that using the electron thermal conductivity from empirical determination, which further induces deeper melting region, larger number of density waves travelling inside the copper film and more various speeds of atomic clusters ablated from the irradiated film surface. Read More

Numerical simulation has been conducted for the chaotic flow in a 3D closed-loop pulsating heat pipe (PHP). Heat flux and constant temperature boundary conditions were applied for evaporator and condenser sections, respectively. Water and ethanol were used as working fluids. Read More

An improved finite difference method with compact correction term is proposed to solve the Poisson equations. The compact correction term is developed by a coupled high-order compact and low-order classical finite difference formulations. The numerical solutions obtained by the classical finite difference method are considered as fundamental solutions with lower accuracy, whereas compact correction term is added into source term of classical discrete formulation to improve the accuracy of numerical solutions. Read More

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale has been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Read More

A three-dimensional numerical simulation is conducted for a complex process in a laser-material system, which involves heat and mass transfer in a compressible gaseous phase and chemical reaction during laser irradiation on a urethane paint coated on a stainless steel substrate. A finite volume method (FVM) with a co-located grid mesh that discretizes the entire computational domain is employed to simulate the heating process. The results show that when the top surface of the paint reaches a threshold temperature of 560 K, the polyurethane starts to decompose through chemical reaction. Read More

Numerical study has been conducted for the chaotic flow in a multi-turn closed-loop pulsating heat pipe (PHP). Heat flux and constant temperature boundary conditions have been applied for heating and cooling sections respectively. Water was used as working fluid. Read More

A two-dimensional axisymmetric transient laser drilling model is used to analyze the effects of laser beam diameter and laser pulse duration on the laser drilling process. The model includes conduction and convection heat transfer, melting, solidification and vaporization, as well as material removal resulting from the vaporization and melt ejection. The validated model is applied to study the effects of laser beam size and pulse duration on the geometry of the drilled hole. Read More

Three-dimensional melting problems are investigated numerically with Lattice Boltzmann method (LBM). Regarding algorithm's accuracy and stability, Multiple-Relaxation-Time (MRT) models are employed to simplify the collision term in LBM. Temperature and velocity fields are solved with double distribution functions, respectively. Read More

During the laser drilling process the recoil pressure drives melt flow and affects the heat transfer and material removal rate. To get a more realistic picture of the melt flow, a series of differential equations are formulated here that govern the process from pre-heating to melting and evaporation. In particular, the Navier-Stokes equation governing the melt flow is solved with the use of the boundary layer theory and integral methods. Read More

Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale vaporization and condensation by using molecular dynamics simulation. A cuboid system is modeled by placing hot and cold walls in the bottom and top ends and filling with working fluid between the two walls. Read More

Natural convection in a cylinder with an internally slotted annulus was solved by SIMPLE algorithm, and the effects of different slotted structures on nonlinear characteristics of natural convection were investigated. The results show that the equivalent thermal conductivity Keq increases with Rayleigh number, and reaches the maximum in the vertical orientation. Nonlinear results were obtained by simulating the fluid flow at different conditions. Read More

Oscillatory double-diffusive convection in horizontal cavity with Soret and Dufour effects is investigated numerically based on SIMPLE algorithm with QUICK scheme in non-uniform staggered grid system. The results show that double-diffusive convection develops from steady-state convection-dominated, periodic oscillatory, quasi-periodic oscillatory to chaotic flow, and finally return to periodic oscillation as buoyancy ratio increases. Moreover, fundamental frequency and fluctuation amplitude increase with buoyancy ratio. Read More

Granular packing structures of cohesive micro-sized particles with different sizes and size distributions, including mono-sized, uniform and Gaussian distribution, are investigated by using two different history dependent contact models with Discrete Element Method (DEM). The simulation is carried out in the framework of LIGGGHTS which is a DEM simulation package extended based on branch of granular package of widely used open-source code LAMMPS. Contact force caused by translation and rotation, frictional and damping forces due to collision with other particles or container boundaries, cohesive force, van der Waals force, and gravity are considered. Read More

A multiscale numerical model based on nonequilibrium thermal effect for melting of metal powder bed subjected to constant heat flux is developed. The volume shrinkage due to density change is taken into account. The nonequilibrium model is discretized by an implicit finite difference method and solved numerically using an iterative tri-diagonal matrix algorithm. Read More

The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling factor is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing coupling factor from ab initio calculation, shows a faster decrease of electron temperature and increase of lattice temperature than those using coupling factor from phenomenological treatment. Read More

In this paper, a 3D conjugated heat transfer model for Nano-Encapsulated Phase Change Materials (NEPCMs) cooled Micro Pin Fin Heat Sink (MPFHS) is presented. The governing equations of flow and heat transfer are solved using a finite volume method based on collocated grid and the results are validated with the available data reported in the literature. The effect of nanoparticles volume fraction (C = 0. Read More

In the last several decades, heat transfer enhancements using extended surface (fins) has received considerable attentions. A new heat transfer enhancement technique, longitudinal vortex generators (LVG), has received significant attention since the 1990s. It is activated by a special type of extended surface that can generate vortices with axes parallel to the main flow direction. Read More

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing thermostats to keep constant temperatures of the nanoscale thin layers, initial thermal non-equilibrium between the neighboring layers is established under the vacuum condition. Models with variable gap distances with an interval of lattice constant increment of the simulated materials are set up and statistical comparisons of temperature evolution curves are made. Read More

On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. Read More

Selective laser sintering (SLS) of single component metal powders is a rapid prototyping technology in which a high-energy laser beam scans, melts, shrinks and consolidates metal powders with single component. For better understanding physical mechanisms during laser sintering of single-component metal particles, a temperature transforming model with the consideration of shrinkage and convective flows is introduced to analyze the thermal/fluid behaviors in selective laser sintering of single powder layer. The model is also applied to investigate the sintering of powders on top of existing sintered layers under single- multiple-line scanning manners according to the practical manufacturing processes. Read More

A thermal model of chemical vapor deposition of titanium nitride (TiN) on the spherical particle surface under irradiation by a nanosecond laser pulse is presented in this paper. Heat and mass transfer on a single spherical metal powder particle surface subjected to temporal Gaussian heat flux is investigated analytically. The chemical reaction on the particle surface and the mass transfer in the gas phase are also considered. Read More

The structural, dynamic, and vibrational properties during the heat transfer process in Si/Ge superlattices, are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Read More

An ab initio molecular dynamics study of femtosecond laser processing of germanium is presented in this paper. The method based on the finite temperature density functional theory is adopted to probe the structural change, thermal motion of the atoms, dynamic property of the velocity autocorrelation, and the vibrational density of states. Starting from a cubic system at room temperature (300 K) containing 64 germanium atoms with an ordered arrangement of 1. Read More

The purposes of this paper are testing an efficiency algorithm based on LBM and using it to analyze two-dimensional natural convection with low Prandtl number. Steady state or oscillatory results are obtained using double multiple-relaxation-time thermal lattice Boltzmann method. The velocity and temperature fields are solved using D2Q9 and D2Q5 models, respectively. Read More

Self-assembly of sub-micron particles suspended in a water film is investigated numerically. The liquid medium is allowed to evaporate leaving only the sub-micron particles. A coupled CFD-DEM approach is used for the simulation of fluid-particle interaction. Read More

A simulation work aiming to study heat transfer coefficient between argon fluid flow and copper plate is carried out based on atomistic-continuum hybrid method. Navier-Stokes equations for continuum domain are solved through the Pressure Implicit with Splitting of Operators (PISO) algorithm, and the atom evolution in molecular domain is solved through the Verlet algorithm. The solver is validated by solving Couette flow and heat conduction problems. Read More

Multiple-relaxation-time model (MRT) has more advantages than the many others approaches in the Lattice Boltzmann Method (LBM). Three-dimensional double MRT model is proposed for the first time for fluid flow and heat transfer simulation. Three types of cubic natural convection problems are solved with proposed method at various Rayleigh numbers. Read More

Ultrafast laser material processing has received significant attention due to a growing need for the fabrication of miniaturized devices at micro- and nanoscales. The traditional phenomenological laws, such as Fourier's law of heat conduction, are challenged in the microscale regime and a hyperbolic or dual phase lag model should be employed. During ultrafast laser interaction with metal, the electrons and lattices are not in equilibrium. Read More

A sample-based stochastic model is presented to investigate the effects of uncertainties of various input parameters, including laser fluence, laser pulse duration, thermal conductivity constants for electron, and electron-lattice coupling factor, on solid-liquid phase change of gold film under nano- to femtosecond laser irradiation. Rapid melting and resolidification of a free standing gold film subject to nano- to femtosecond laser are simulated using a two-temperature model incorporated with the interfacial tracking method. The interfacial velocity and temperature are obtained by solving the energy equation in terms of volumetric enthalpy for control volume. Read More