arXiv subjects

Jian-Sheng Wang

Publications and source records attributed to Jian-Sheng Wang.

At least 145 records · Page 8Linked to original sources

arXiv2008

Correlated electron-phonon transport from molecular dynamics with quantum baths

Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The electron-phonon interactions can be handled with a quasi-classical approximation. Both charge and energy transport and their interplay can be studied. We compare the MD results with that of a fully quantum mechanical nonequilibrium Green's function (NEGF) approach for the electron currents. We find a ballistic to diffusive transition of the electron conduction in one dimensional chains as the chain length increases.

cond-mat.mes-hall↗

arXiv2008

Traffic of single-headed motor proteins KIF1A: effects of lane changing

KIF1A kinesins are single-headed motor proteins which move on cylindrical nano-tubes called microtubules (MT). A normal MT consists of 13 protofilaments on which the equispaced motor binding sites form a periodic array. The collective movement of the kinesins on a MT is, therefore, analogous to vehicular traffic on multi-lane highways where each protofilament is the analogue of a single lane. Does lane-changing increase or decrease the motor flux per lane? We address this fundamental question here by appropriately extending a recent model [{\it Phys. Rev. E {\bf 75}, 041905 (2007)}]. By carrying out analytical calculations and computer simulations of this extended model, we predict that the flux per lane can increase or decrease with the increasing rate of lane changing, depending on the concentrations of motors and the rate of hydrolysis of ATP, the ``fuel'' molecules. Our predictions can be tested, in principle, by carrying out {\it in-vitro} experiments with fluorescently labelled KIF1A molecules.

physics.bio-ph↗

arXiv2008

Quantum thermal transport in nanostructures

In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with an introduction of the Landauer formula for ballistic thermal transport and give its derivation from scattering wave point of view. Several methods (scattering boundary condition, mode-matching, Piccard and Caroli formulas) of calculating the phonon transmission coefficients are given. The nonequilibrium Green's function (NEGF) method is reviewed and the Caroli formula is derived. We also give iterative methods and an algorithm based on a generalized eigenvalue problem for the calculation of surface Green's functions, which are starting point for an NEGF calculation. A systematic exposition for the NEGF method is presented, starting with the fundamental definitions of the Green's functions, and ending with equations of motion for the contour ordered Green's functions and Feynman diagrammatic expansion. In the later part, we discuss the treatments of nonlinear effects in heat conduction, including a phenomenological expression for the transmission, NEGF for phonon-phonon interactions, molecular dynamics (generalized Langevin) with quantum heat-baths, and electron-phonon interactions. Some new results are also shown. We also briefly review the experimental status of the thermal transport measurements in nanostructures.

cond-mat.mes-hall↗

arXiv2007

Quantum thermal transport from classical molecular dynamics

Using a generalized Langevin equation of motion, quantum ballistic thermal transport is obtained from classical molecular dynamics. This is possible because the heat baths are represented by random noises obeying quantum Bose-Einstein statistics. The numerical method gives asymptotically exact results in both the low-temperature ballistic transport regime and high-temperature strongly nonlinear classical regime. The method can be thought of as a semi-classical approximation to the quantum transport problem. A one-dimensional quartic on-site model is used to demonstrate the crossover from ballistic to diffusive thermal transport.

cond-mat.stat-mech↗

arXiv2007

Characteristics of phonon transmission across epitaxial interfaces: a lattice dynamic study

Phonon transmission across epitaxial interfaces is studied within the lattice dynamic approach. The transmission shows weak dependence on frequency for the lattice wave with a fixed angle of incidence. The dependence on azimuth angle is found to be related to the symmetry of the boundary interface. The transmission varies smoothly with the change of the incident angle. A critical angle of incidence exists when the phonon is incident from the side with large group velocities to the side with low ones. No significant mode conversion is observed among different acoustic wave branches at the interface, except when the incident angle is near the critical value. Our theoretical result of the Kapitza conductance $G_{K}$ across the Si-Ge (100) interface at temperature $T=200 $K is $4.6\times10^{8} {\rm WK}^{-1}{\rmm}^{-2}$. A scaling law $G_K \propto T^{2.87}$ at low temperature is also reported. Based on the features of transmission obtained within lattice dynamic approach, we propose a simplified formula for thermal conductanceacross the epitaxial interface. A reasonable consistency is found between the calculated values and the experimentally measured ones.

cond-mat.mtrl-sci↗

arXiv2007

Dimensional crossover of thermal conductance in nanowires

Dimensional dependence of thermal conductance at low temperatures in nanowires is studied using the nonequilibrium Green's function (NEGF) method. Our calculation shows a smooth dimensional crossover of thermal conductance in nanowire from one-dimensional to three-dimensional behavior with the increase of diameters. The results are consistent with the experimental findings that the temperature dependence of thermal conductance at low temperature for diameters from tens to hundreds nanometers will be close to Debye law. The calculation also suggests that universal thermal conductance is only observable in nanowires with small diameters. We also find that the interfacial thermal conductance across Si and Ge nanowire is much lower than the corresponding value in bulk materials.

cond-mat.mes-hall↗

arXiv2007

Coupled electron and phonon transport in one-dimensional atomic junctions

Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This model enables us to study the electronic and phononic transport on an equal footing. We derive the electrical and energy currents of the coupled electron-phonon system and the energy exchange between them. As an application, we study the heat dissipation in current carrying atomic junctions within the self-consistent Born approximation, which guarantees energy current conservation. We find that the inclusion of phonon transport is important in determining the heat dissipation and temperature change of the atomic junctions.

cond-mat.mes-hall↗

arXiv2007

Nonequilibrium Green's function method for thermal transport in junctions

We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are derived. A self-consistent mean-field theory is proposed. Computational procedures are discussed. The method is applied to a number of systems including one-dimensional chains, a benzene ring junction, and carbon nanotubes. Mean-field calculations of the Fermi-Pasta-Ulam model are compared with classical molecular dynamics simulations. We find that nonlinearity suppresses thermal transport even at moderately high temperatures.

cond-mat.stat-mech↗

arXiv2006

Nonequilibrium Green's function approach to mesoscopic thermal transport

We present a formulation of a nonequilibrium Green's function method for thermal current in nanojunction atomic systems with nonlinear interactions. This first-principle approach is applied to the calculation of the thermal conductance in carbon nanotube junctions. It is shown that nonlinearity already becomes important at low temperatures. Nonlinear interactions greatly suppress phonon transmission at room temperature. The peak of thermal conductance is found to be around 400K, in good agreement with experiments. High-order phonon scattering processes are important for diffusive heat transport.

cond-mat.mes-hall↗

arXiv2006

Dynamic critical exponents of Swendsen-Wang and Wolff algorithms by nonequilibrium relaxation

With a nonequilibrium relaxation method, we calculate the dynamic critical exponent z of the two-dimensional Ising model for the Swendsen-Wang and Wolff algorithms. We examine dynamic relaxation processes following a quench from a disordered or an ordered initial state to the critical temperature T_c, and measure the exponential relaxation time of the system energy. For the Swendsen-Wang algorithm with an ordered or a disordered initial state, and for the Wolff algorithm with an ordered initial state, the exponential relaxation time fits well to a logarithmic size dependence up to a lattice size L=8192. For the Wolff algorithm with a disordered initial state, we obtain an effective dynamic exponent z_exp=1.19(2) up to L=2048. For comparison, we also compute the effective dynamic exponents through the integrated correlation times. In addition, an exact result of the Swendsen-Wang dynamic spectrum of a one-dimension Ising chain is derived.

cond-mat.stat-mech↗

arXiv2005

Carbon Nanotube Thermal Transport: Ballistic to Diffusive

We propose to use l_0/(l_0+L) for the energy transmission covering both ballistic and diffusive regimes, where l_0 is mean free path and L is system length. This formula is applied to heat conduction in carbon nanotubes (CNTs). Calculations of thermal conduction show: (1) Thermal conductance at room temperature is proportional to the diameter of CNTs for single-walled CNTs (SWCNTs) and to the square of diameter for multi-walled CNTs (MWCNTs). (2) Interfaces play an important role in thermal conduction in CNTs due to the symmetry of CNTs vibrational modes. (3) When the phonon mean free path is comparable with the length L of CNTs in ballistic-diffusive regime, thermal conductivity κgoes as L^α . The effective exponent αis numerically found to decrease with increasing temperature and is insensitive to the diameter of SWCNTs for Umklapp scattering process. For short SWCNTs (<0.1 μm) we find α\approx 0.8 at room temperature. These results are consistent with recent experimental findings.

cond-mat.mes-hall↗

arXiv2005

Energy Transmission across Acoustically Mismatched Solid Junctions

We derive expression for energy flux in terms of lattice normal mode coordinates. Energy transmission across solid junctions from lattice dynamic point of view is given and its relation with atomic masses, lattice constants, and group velocities is clarified. A scattering boundary method (SBM) is proposed for calculating the amplitude transmission across solid junctions. The phonon transmission coefficients and thermal conductance are calculated for two kinds of acoustically mismatched junctions: different chirality nanotubes (11,0) to (8,0), and Si-Ge interface structure. Our calculation shows a mode-dependent transmission in nanotube junction due to the high symmetry vibrating motions for nanotube atoms, indicating its possible important role in nanotube mixture thermal conductance. Energy transmission and Kapitza conductance across the Si-Ge interface [001] are calculated for the Si-Ge diamond-type structure. It is shown that the energy transmission across the Si-Ge interface depends on the incident angle and on the interface mode conversion. A critical incident angle about 42 degrees numerically found for waves incident from Ge to Si. Our numerical result of the Kapitza conductance at temperature T=200K is G_K=4.6x10^8 W/(Km^2) We find numerically scaling law G_K proportional to T^{2.87} for [001] interface at low temperature.

cond-mat.stat-mech↗

arXiv2005

A Worm Algorithm for Two-Dimensional Spin Glasses

A worm algorithm is proposed for the two-dimensional spin glasses. The method is based on a low-temperature expansion of the partition function. The low-temperature configurations of the spin glass on square lattice can be viewed as strings connecting pairs of frustrated plaquettes. The worm algorithm directly manipulates these strings. It is shown that the worm algorithm is as efficient as any other types of cluster or replica-exchange algorithms. The worm algorithm is even more efficient if free boundary conditions are used. We obtain accurate low-temperature specific heat data consistent with a form c = T^{-2} exp(-2J/(k_BT)), where T is temperature and J is coupling constant, for the +/-J two-dimensional spin glass.

cond-mat.stat-mech↗

arXiv2005

Ballistic Thermal Conduction across Acoustically Mismatched Solid Junctions

We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon transmission coefficients and thermal conductance are calculated for two kinds of acoustically mismatched junctions: different chirality nanotubes (11,0) to (8,0), and Si-Ge superlattice structure. Our calculation shows a mode-dependent transmission in nanotube junction and a resonantly modulated ballistic thermal conductance in superlattice. The superlattice result suggests a new interpretation of the experimental data. Our approach provides an atomistic way for the calculation of thermal conduction in nanostructure.

cond-mat.stat-mech↗

arXiv2004

Replica Monte Carlo Simulation (Revisited)

In 1986, Swendsen and Wang proposed a replica Monte Carlo algorithm for spin glasses [Phys. Rev. Lett. 57 (1986) 2607]. Two important ingredients are present, (1) the use of a collection of systems (replicas) at different of temperatures, but with the same random couplings, (2) defining and flipping clusters. Exchange of information between the systems is facilitated by fixing the tau spin (tau=sigma^1σ^2) and flipping the two neighboring systems simultaneously. In this talk, we discuss this algorithm and its relationship to replica exchange (also known as parallel tempering) and Houdayer's cluster algorithm for spin glasses. We review some of the early results obtained using this algorithm. We also present new results for the correlation times of replica Monte Carlo dynamics in two and three dimensions and compare them with replica exchange.

cond-mat.stat-mech↗

arXiv2004

Mode-coupling theory and molecular dynamics simulation for heat conduction in a chain with transverse motions

We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is analyzed by mode-coupling theory and compared with molecular dynamics. We find very good, quantitative agreement for the damping of modes between a full mode-coupling theory and molecular dynamics result, and a simplified mode-coupling theory gives qualitative description of the damping. The theories predict generically that thermal conductance diverges as N^{1/3} as the size N increases for systems terminated with heat baths at the ends. The N^{2/5} dependence is also observed in molecular dynamics which we attribute to crossover effect.

cond-mat.stat-mech↗

arXiv2004

Thermal conduction of carbon nanotubes using molecular dynamics

The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from the linear response theory. By pointing out the ambiguity in the cross section definition of single wall CNTs, we use the thermal conductance instead of conductivity in calculations and discussions. We find that the thermal conductance of CNTs diverges with the CNT length. After the analysis of vibrational density of states, it can be concluded that more low frequency vibration modes exist in longer CNTs, and they effectively contribute to the divergence of thermal conductance.

cond-mat.mtrl-sci↗

arXiv2004

Improved neighbor list algorithm in molecular simulations using cell decomposition and data sorting method

An improved neighbor list algorithm is proposed to reduce unnecessary interatomic distance calculations in molecular simulations. It combines the advantages of Verlet table and cell linked list algorithms by using cell decomposition approach to accelerate the neighbor list construction speed, and data sorting method to lower the CPU data cache miss rate, as well as partial updating method to minimize the unnecessary reconstruction of the neighbor list. Both serial and parallel performance of molecular dynamics simulation are evaluated using the proposed algorithm and compared with those using conventional Verlet table and cell linked list algorithms. Results show that the new algorithm outperforms the conventional algorithms by a factor of 2~3 in cases of both small and large number of atoms.

physics.comp-ph↗