Related papers: Thermal rectification optimization in nanoporous S…
In the quest toward realizing novel quantum matter in ultracold molecular gases, we perform a numerical study of evaporative cooling in ultracold gases of microwave-shielded polar fermionic molecules. Our Monte Carlo simulations incorporate…
The ability to engineer the thermal conductivity of materials allows us to control the flow of heat and derive novel functionalities such as thermal rectification, thermal switching, and thermal cloaking. While this could be achieved by…
In order to identify the basic conditions for thermal rectification we investigate a simple model with non-uniform, graded mass distribution. The existence of thermal rectification is theoretically predicted and numerically confirmed,…
Porous materials provide a large surface to volume ratio, thereby providing a knob to alter fundamental properties in unprecedented ways. In thermal transport, porous nanomaterials can reduce thermal conductivity by not only enhancing…
High quality micro- and nano-mechanical resonators are widely used in sensing, communications and timing, and have future applications in quantum technologies and fundamental studies of quantum physics. Crystalline thin-films are…
This paper presents a computationally efficient method for the optimal design of silica aerogel porous material systems, balancing thermal insulation performance with mechanical stability under stress concentrations. The proposed approach…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
We explore the effects of geometry on the thermal conductivity (kappa) of silicon and germanium nanowires, with lengths between 10-120 nm and diameters up to 5-6 nm. To this end we perform molecular dynamics simulations with the LAMMPS…
The non-equilibrium dynamics of condensation phenomena in nano-pores is studied via Monte Carlo simulation of a lattice gas model. Hysteretic behavior of the particle density as a function of the density of a reservoir is obtained for…
Confinement strongly influences electrochemical systems, where structural control has enabled advances in nanofluidics, sensing, and energy storage. In electric double-layer capacitors (EDLCs), or supercapacitors, energy density is governed…
The model of thermal rectifier based on the asymmetry of interaction of the molecular chain ends with thermostats is proposed in this work. The rectification mechanism is not related to the chain asymmetry, but to the asymmetry of the…
Boundary scattering in hierarchically disordered nanomaterials is an effective way to reduce the thermal conductivity of thermoelectric materials and increase their performance. In this work we investigate thermal transport in silicon based…
Context. The level of porosity of interstellar ices - largely comprised of amorphous solid water (ASW) - contains clues on the trapping capacity of other volatile species and determines the surface accessibility that is needed for solid…
Significant progress has been made for assessing the influence of porosity on the performance metrics for cast components through various modeling techniques. However, a computationally efficient framework to account for porosity with…
In a typical semiconductor material, the majority of heat is carried by long wavelength, long mean-free-path phonons. Nanostructuring strategies to reduce thermal conductivity, a promising direction in the field of thermoelectrics, place…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use a Monte Carlo method and a perturbative expansion. The Monte…
A new approach to simulating rotational cooling using a direct simulation Monte Carlo (DSMC) method is described and applied to the rotational cooling of ammonia seeded into a helium supersonic jet. The method makes use of ab initio…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
Hypothesis: Nanofluidic systems provide an emerging and efficient platform for thermoelectric conversion and fluid pumping with low-grade heat energy. As a basis of their performance enhancement, the effects of the structures and properties…