Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userA large deviation theory perspective on nanoscale transport phenomena
103
0
0.0
(
0
)
Added by
David T. Limmer PhD
Publication date
2021
fields
Physics
and research's language is
English
Ask ChatGPT about the research
No Arabic abstract
Understanding transport processes in complex nanoscale systems, like ionic conductivities in nanofluidic devices or heat conduction in low dimensional solids, poses the problem of examining fluctuations of currents within nonequilibrium steady states and relating those fluctuations to nonlinear or anomalous responses. We have developed a systematic framework for computing distributions of time integrated currents in molecular models and relating cumulants of those distributions to nonlinear transport coefficients. The approach elaborated upon in this perspective follows from the theory of dynamical large deviations, benefits from substantial previous formal development, and has been illustrated in several applications. The framework provides a microscopic basis for going beyond traditional hydrodynamics in instances where local equilibrium assumptions break down, which are ubiquitous at the nanoscale.
rate research
Read More
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions with a molecule bridging two solids that are maintained at different temperatures. The classical steady state heat current in this system can be simulated in different ways, either at the interfaces with the solids, which are represented by thermostats, or between atoms within the conducting molecule. We show that while the latter, intramolecular definition feasibly converges to the correct limit, the molecule-thermostat interface definition is more challenging to converge to the correct result. The problem with the interface definition is demonstrated by simulating heat transport in harmonic and anharmonic one-dimensional chains illustrating unphysical effects such as thermal rectification in harmonic junctions.
We perform numerical simulations to study the optimal path problem on disordered hierarchical graphs with effective dimension d=2.32. Therein, edge energies are drawn from a disorder distribution that allows for positive and negative energies. This induces a behavior which is fundamentally different from the case where all energies are positive, only. Upon changing the subtleties of the distribution, the scaling of the minimum energy path length exhibits a transition from self-affine to self-similar. We analyze the precise scaling of the path length and the associated ground-state energy fluctuations in the vincinity of the disorder critical point, using a decimation procedure for huge graphs. Further, using an importance sampling procedure in the disorder we compute the negative-energy tails of the ground-state energy distribution up to 12 standard deviations away from its mean. We find that the asymptotic behavior of the negative-energy tail is in agreement with a Tracy-Widom distribution. Further, the characteristic scaling of the tail can be related to the ground-state energy flucutations, similar as for the directed polymer in a random medium.
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we present a theoretical and computational framework to describe phonon transport with position, momentum and scattering event resolution. We apply this framework to a single material spherical nanoparticle for which the multidimensional resolution offers insight into the physical origin of phonon thermalization, and length-scale dependent anisotropy of steady-state phonon distributions. We extend the formalism to handle interfaces explicitly and investigate the specific case of semi-coherent materials interfaces by computing the coupling between phonons and interfacial strain resulting from aperiodic array of misfit dislocations. Our framework quantitatively describes the thermal interface resistance within the technologically relevant Si-Ge heterostructures. In future, this formalism could provide new insight into coherent and driven phonon effects in nanoscale materials increasingly accessible via ultrafast, THz and near-field spectroscopies.
We aim to provide engineers with an introduction to the non-equilibrium Greens function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and atomistically. We first review the basis for the traditional, semiclassical description of carriers that has served device engineers for more than 50 years. We then describe why this traditional approach loses validity at the nanoscale. Next, we describe semiclassical ballistic transport and the Landauer-Buttiker approach to phase coherent quantum transport. Realistic devices include interactions that break quantum mechanical phase and also cause energy relaxation. As a result, transport in nanodevices are between diffusive and phase coherent. We introduce the non equilbrium Greens function (NEGF) approach, which can be used to model devices all the way from ballistic to diffusive limits. This is followed by a summary of equations that are used to model a large class of layered structures such as nanotransistors, carbon nanotubes and nanowires. An application of the NEGF method in the ballistic and scattering limits to silicon nanotransistors is discussed.
We have performed quantum Monte Carlo simulations measuring the finite size and temperature superfluid response of helium-4 to the linear and rotational motion of the walls of a nanopore. Within the two-fluid model, the portion of the normal liquid dragged along with the boundaries is dependent on the type of motion and the resulting anisotropic superfluid density saturates far below unity at T=0.5 K. The origin of the saturation is uncovered by computing the spatial distribution of superfluidity, with only the core of the nanopore exhibiting any evidence of phase coherence. The superfluid core displays scaling behavior consistent with Luttinger liquid theory, thereby providing an experimental test for the emergence of a one dimensional quantum liquid.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
