Related papers: High-Temperature Effects for Transition State Calc…
Recently, we have shown that thermal effects play a crucial role in speeding up the rate of bond-dissociation reactions. This was done by applying a simple temperature-shifted Arrhenius Law to the experimental data, corroborated with…
This work presents a general thermodynamic approach to describe particle diffusion on a lattice, a model used to study transport processes in solids and on surfaces. By treating each lattice site as an open thermodynamic system, the effects…
The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations,…
The recrossing correction to the transition state theory estimate of a thermal rate can be difficult to calculate when the energy barrier is flat. This problem arises, for example, in polymer escape if the polymer is long enough to stretch…
We present a detailed account of the theoretical progress and the computational strategy that led to the non-perturbative determination of the QCD Equation of State at temperatures up to the electroweak scale reported in [Phys. Rev. Lett.…
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
The characteristics of the hydro-thermal flow which occurs when a cold fluid is injected into a hot fractured bedrock depend on the morphology of the fracture. We consider a sharp triangular asperity, invariant in one direction, perturbing…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
Although many processes of nanostructure evolution in solids occur at elevated temperatures, basic data obtained from ground state energetics are used in the modeling of these phenomena. In order to illustrate the effect of phonon and…
We introduce thermal fluctuations in the lattice Boltzmann method for non-ideal fluids. A fluctuation-dissipation theorem is derived within the Langevin framework and applied to a specific lattice Boltzmann model that approximates the…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We show that the rate of switching between the vibrational states of a modulated nonlinear oscillator is characterized by a quantum critical temperature $T_c\propto\hbar^2$. The rate is independent of $T$ for $T<T_c$. Above $T_c$ there…
We have studied the effect of nonzero bulk viscosity with peak near the lattice QCD predicted crossover temperature $T_{co}\sim 175 MeV$ on charged particle transverse momentum spectra and elliptic flow. The Israel-Stewart theory of 2nd…
We present the results of continuum-extrapolated lattice simulations of quantum chromodynamics (QCD) above the crossover temperature and for unprecedentedly high baryon densities at the physical point, employing the complex Langevin…
We conclude our investigations on the QCD cross-over transition temperatures with 2+1 staggered flavours and one-link stout improvement. We extend our previous two studies [Phys. Lett. B643 (2006) 46, JHEP 0906:088 (2009)] by choosing even…
High-speed vehicles experience a highly challenging environment in which the free-stream Mach number and surface temperature greatly influence aerodynamic drag and heat transfer. The interplay of these two parameters strongly affects the…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…
The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are…