Related papers: Statistical mechanics model for the transit free e…
Previously, we presented a new interpretation of quantum mechanics that revealed it is indeed possible to have a local hidden variable that is consistent with Bell's inequality experiments. In that article we suggested that the local hidden…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum-statistical mechanics provide consistent but computational costly approaches;…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
A calculation method for engine temperatures is presented. Special focus is placed on the transient and scattering boundary conditions within the combustion chamber, including fired and coasting conditions, as well as the dynamic heat…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
We describe our perspective on the Structural Glass Transition (SGT) problem built on the premise that a viable theory must provide a consistent picture of the dynamics and statics, which are manifested by large increase in shear viscosity…
The Synchronized Molecular-Dynamics simulation which was recently proposed by authors [Phys. Rev. X {\bf 4}, 041011 (2014)] is applied to the analysis of polymer lubrication between parallel plates. The rheological properties,…
This dissertation unifies one of the central methods of classical rate calculation, `Transition-State Theory' (TST), with quantum mechanics, thereby deriving a rigorous `Quantum Transition-State Theory' (QTST). The resulting QTST is…
Quantum thermodynamics is a promising route to unambiguous detections of Majorana bound states. Being fundamentally different from quantum transport, this approach reveals unique Majorana thermodynamic behavior and deepens our insight into…
A theoretical study of the variation of thermodynamic and transport properties of calamitic liquid crystals across the isotropic-nematic phase transition is carried out by calculating the {\it wavenumber (k) and time (t)} dependent…
We introduce a general variational framework to address the tunneling of hot Fermi systems. We use the representation of the trace of the imaginary time $\tau=it$ propagator as a functional integral type of a sum over complete sets of…
The behavior of fluids in the vicinity of the liquid-gas critical point is studied within the cell fluid model framework. The analytic method for deriving the equation of state of a cell fluid model in the low-temperature region (T<Tc) is…
Numerical simulation of stochastic dynamics of vortex filaments under action of random (Langevin) force is fulfilled. Calculations are performed on base of the full Biot--Savart law for different intensities of the Langevin force. A new…
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…
Due to the thick boundary layers in hypersonic flows, the state of the boundary layer significantly influences the whole flow field as well as surface heat loads. Hence, for engineering applications the efficient numerical prediction of…
We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the ``random'' class) vastly outnumbers…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
Stochastic thermodynamics is the field of study relating fluctuations in stochastic systems to thermodynamic quantities. The total entropy production (EP), is central to the thermodynamic classification of systems. Non-equilibrium systems…
We study vibrational statistics in current-carrying model molecular junctions using master equation approach. Especially, we concentrate on the validity of using an effective temperature $T_{\rm eff}$ to characterize the nonequilibrium…