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Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
Brownian relaxation is one of the primary mechanisms that allows magnetic nanoparticles (MNPs) to convert magnetic energy into thermal energy under an excitation magnetic field. Accurately characterizing the MNPs' magnetization dynamics…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
The temperature dependence of the rate of the reaction CH_4+H \to CH_3+H_2 is studied using classical collision theory with a temperature-dependent effective potential derived from a path integral analysis. Analytical expressions are…
Metallic films are important in catalysis, magneto-optic storage media, and interconnects in microelectronics, and it is crucial to predict and control their morphologies. The evolution of a growing crystal is determined by the behavior of…
We study the thermal response of a single spherical metal nanoparticle to continuous wave illumination as a function of its size. We show that the particle temperature increases non-monotonically as the particle size increases, indicating…
The normal Casimir force between a sinusoidally corrugated gold coated plate and a sphere was measured at various angles between the corrugations using an atomic force microscope. A strong dependence on the orientation angle of the…
The difference of the thermal Casimir forces at different temperatures between real metals is shown to increase with a decrease of the separation distance. This opens new opportunities for the demonstration of the thermal dependence of the…
Thermoresponsive microgels find widespread use as colloidal model systems, because their temperature-dependent size allows facile tuning of their volume fraction "in situ". However, an interaction potential unifying their behavior across…
Assuming the validity of grand canonical statistics, we study the properties of a spin-polarized Fermi gas in harmonic traps. Universal forms of Fermi temperature $T_F$, internal energy $U$ and the specific heat per particle of the trapped…
Single-crystal diamond is a promising material for MEMs devices because of its low mechanical loss, compatibility with extreme environments, and built-in interface to high-quality spin centers. But its use has largely been limited by…
A method of statistical description of thermodynamic properties of nanocrystals is developed. It is established that size-dependent quantization of vibrational modes results in formation of excess pressure of the phonon gas acting outwards…
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…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
Finite-temperature properties of weakly doped antiferromagnets as modeled by the two-dimensional t-J model and relevant to underdoped cuprates are investigated by numerical studies of small model systems at low doping. Two numerical methods…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
We find the joint effect of non-zero temperature and finite conductivity onto the Casimir force between real metals. Configurations of two parallel plates and a sphere (lens) above a plate are considered. Perturbation theory in two…
We theoretically analyze the efficiency of a protocol for creating mesoscopic superpositions of ion chains, described in [Phys. Rev. A 84, 063821 (2011)], as a function of the temperature of the crystal. The protocol makes use of…
We demonstrate that the discrete character of the vibrational spectrum of a small crystal accounts for size dependence of its thermodynamic properties and melting temperature. Using a self-consistent statistical method [Phys. Rev.B 66,…