相关论文: Ion Conductivity in Salt-Doped Polymers: Combined …
We report our theoretical calculations on the temperature and energy dependent electrical conductivity of gapped graphene within the framework of Boltzmann transport formalism. Since screening effects have known to be of vital importance in…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing…
Layered systems shows anisotropic transport properties. The interlayer conductivity show a general temperature dependence for a wide class of materials. This can be understood if conduction occurs in two different channels activated at…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The glass transition is considered within two toys models, a mean field spin glass and a directed polymer in a correlated random potential. In the spin glass model there occurs a dynamical transition, where the system condenses in a state…
Using molecular dynamics computer simulations we investigate how the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample has been quenched. This is done by studying a two component…
(Bi1-xSbx)2Te3 (x=0.60, 0.65, 0.68, 0.70, 0.75 and 0.80) mixed crystals have been synthesized by solid state reaction. In depth structural, thermal, transport and electronic properties are reported. Defect and disorder play a crucial role…
We examine nonequilibrium features of collapse behavior in model polymers with competing crystallization and glass transitions using extensive molecular dynamics simulations. By comparing to "colloidal" systems with no covalent bonds but…
We suppose and develop a simple quantitative model of polymer film conductivity. This model can be seen as a further development of the ideas of Vlasov, Apresyan et al. The main point of the model is that conducting islands exist, and the…
We have varied the disorder in a two-dimensional electron system in silicon by applying substrate bias. When the disorder becomes sufficiently low, we observe the emergence of the metallic phase, and find evidence for a metal-insulator…
We report a numerical investigation on the heat transfer through one dimensional arrays of metallic nanoparticles closely spaced in a host material. Our simulations show that the multipolar interactions play a crucial role in the heat…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…
We present the carrier transport properties in the vicinity of a doping-driven Mott transition observed at a field-effect transistor (FET) channel using a single crystal of the typical two-dimensional organic Mott insulator…
Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomenon, it is commonly assumed that the mean free paths of heat…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Electric, thermal and thermoelectric transport in correlated electron systems probe different aspects of the many-body dynamics, and thus provide complementary information. These are well studied in the low- and high-temperature limits,…
Ion distributions in dilute polyelectrolyte solutions are studied by means of Langevin dynamics simulations. We show that the distributions depend on the conformation of a chain while the conformation is determined by the chain stiffness…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
We revisit the theory of ion transport in parallel-plate channels and also discuss how the wettability of a solid and the mobility of adsorbed surface charges impact the transport of ions. It is shown that depending on the ratio of the…