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We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
The reliability and safety of lithium-ion batteries can be affected by overheating issues. Phase change materials like paraffin due to their large heat capacities are among the best solutions for the thermal management of batteries. In this…
Nanoscale conductors are interesting for thermoelectrics because of their particular spectral features connecting separated heat and particle currents. Multiterminal devices in the quantum regime benefit from phase-coherent phenomena, which…
In the past few decades, great efforts have been devoted to studying heat transfer on the nanoscale due to its importance in multiple technologies such as thermal control and sensing applications. Heat conduction through the nanoconfined…
For future on-chip communication schemes, it is essential to integrate nanoscale materials with an ultrafast optoelectronic functionality into high-frequency circuits. The atomically thin graphene has been widely demonstrated to be suitable…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
A race is held between ten species of organic gas molecules on a graphene substrate driven by thermal gradients via molecular dynamics. Fast conduction of the molecules is observed with selectivity for aromatic compounds. This selectivity…
Graphene is a promising candidate for building fast and ultra-sensitive bolometric detectors due to its weak electron-phonon coupling and low heat capacity. In order to realize a practical graphene-based bolometer, several important issues,…
Graphene is a sturdy and chemically inert material exhibiting an exposed two-dimensional electron gas of high mobility. These combined properties enable the design of graphene composites either based on covalent or non- covalent coupling of…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
Features of thermal transport in multilayered porous silicon nanostructures are considered. Such nanostructures were fabricated by electrochemical etching of monocrystalline Si substrates by applying periodically changed current density.…
We present results of molecular dynamics (MD) calculations of the effective thermal conductivity of nanofluids containing self-propelled nanoparticles. The translational and rotational dynamics observed in the simulations follow the…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…
We study the heat transfer between two nanoparticles held at different temperatures that interact through nonreciprocal forces, by combining molecular dynamics simulations with stochastic thermodynamics. Our simulations reveal that it is…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…