Related papers: Probing the force field sensitivity of entropy and…
One- and two-photon transitions in the hydrogen atom are analytically evaluated in the absence and in the presence of an external electric field. The emission probabilities are different for the hydrogen and anti-hydrogen atoms due to the…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We show that weak measurements can induce a quantum phase transition of interacting many-body systems from an ergodic thermal phase with a large entropy to a nonergodic localized phase with a small entropy, but only if the measurement…
We experimentally study the ergodic dynamics of a 1D array of 12 superconducting qubits with a transverse field, and identify the regimes of strong and weak thermalization with different initial states. We observe convergence of the local…
We present a joint theoretical and experimental study to investigate polymorphism in $\alpha$-sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify that the low-temperature phase is favorable over the…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
A convenient model for estimating the total entropy ({\Sigma}Si) of atmospheric gases based on physical action is proposed. This realistic approach is fully consistent with statistical mechanics, but uses the properties of translational,…
An explicit calculation is given of the entropy/energy ratio for the TM modes of the electromagnetic field in the half Einstein universe. This geometry provides a mathematically convenient and physically instructive example of how the…
The one-loop effective potential for non-relativistic bosons with a delta function repulsive potential is calculated for a given chemical potential using functional methods. After renormalization and at zero temperature it reproduces the…
Classical electrodynamics foresees that the effective interaction force between a moving charge and a magnetic dipole is modified by the time-varying total momentum of the interaction fields. We derive the equations of motion of the…
Exact results for the scaling properties of compact polymers on the square lattice are obtained from an effective field theory. The entropic exponent \gamma=117/112 is calculated, and a line of fixed points associated with interacting…
In systems undergoing second order phase transitions, the temperature integral of the specific heat over temperature from zero to the critical temperature is the same in both the normal and ordered phases. This entropy balance relates the…
The dynamics of anisotropic particles are dictated by forces and torques that can be challenging to mathematically represent in computer simulations. Several data-driven approaches have been developed to approximate these interactions, but…
Nonanalyticities of thermodynamic functions are studied by adopting an approach based on stationary points of the potential energy. For finite systems, each stationary point is found to cause a nonanalyticity in the microcanonical entropy,…
Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tab =13C), and the difference in cohesive energy of the two phases at 0 K of about dEcoh=0.02 eV/atom is at the limit of…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
The enthalpy of mixing in the liquid phase is a thermodynamic property reflecting interactions between elements that is key to predict phase transformations. Widely used models exist to predict it, but they have never been systematically…