Related papers: Length-dependent thermopower of single-molecule ju…
Several aspects of intermolecular effects in molecular conduction have been studied in recent years. These experimental and theoretical studies, made on several setups of molecular conduction junctions, have focused on the current-voltage…
The dynamic behavior of the slip length in a fluid flow confined between atomically smooth surfaces is investigated using molecular dynamics simulations. At weak wall-fluid interactions, the slip length increases nonlinearly with the shear…
Thermoelectric effects through a serial double quantum dot system weakly coupled to ferromagnetic leads are analyzed. Formal expressions of electrical conductance, thermal conductance, and thermal coefficient are obtained by means of…
Dynamics of molecular motor dimers, consisting of rigidly bound particles that move along two parallel lattices and interact with underlying molecular tracks, is investigated theoretically by analyzing discrete-state stochastic…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
We refine a protein model that reproduces fundamental aspects of protein thermodynamics. The model exhibits two transitions, hot and cold unfolding. The number of relevant parameters is reduced to three: 1) binding energy of folding…
We consider the rupture dynamics of a homopolymer chain pulled at one end at a constant loading rate. Our model of the breakable polymer is related to the Rouse chain, with the only difference that the interaction between the monomers is…
Thermoelectric effects result from the coupling of charge and heat transport, and can be used for thermometry, cooling and harvesting of thermal energy. The microscopic origin of thermoelectric effects is a broken electron-hole symmetry,…
We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called…
We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C60 and C60-terminated molecules. We first analyze the transport properties of gold-C60-gold junctions and show that these junctions can…
If the factors controlling the decay in single-molecule electrical conductance G with molecular length L could be understood and controlled, then this would be a significant step forward in the design of high-conductance molecular wires.…
Using a one-dimensional tight-binding Anderson model, we study a disordered nanowire in the presence of an external gate which can be used for depleting its carrier density (field effect transistor device configuration). In this first…
We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady…
A statistical mechanical distance constraint model (DCM) is presented that explicitly accounts for network rigidity among constraints present within a system. Constraints are characterized by local microscopic free energy functions.…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
The complex behavior of drop deposition on a hydrophobic surface is considered by looking at a model problem in which the evolution of a constant-volume liquid bridge is studied as the bridge is stretched. The bridge is pinned with a fixed…
Dynamic properties of molecular motors whose motion is powered by interactions with specific lattice bonds are studied theoretically with the help of discrete-state stochastic "burnt-bridge" models. Molecular motors are depicted as random…
We study the effect of non-Markovian reservoirs on the heat conduction properties of short to intermediate size molecular chains. Using classical molecular dynamics simulations, we show that the distance dependence of the heat current is…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
Thermodynamic uncertainty relations yield a lower bound on entropy production in terms of the mean and fluctuations of a current. We derive their general form for systems under arbitrary time-dependent driving from arbitrary initial states…