相关论文: Probing the force field sensitivity of entropy and…
If a macroscopic (random) classical system is put into a random state in phase space, it will of course the most likely have an almost maximal entropy according to second law of thermodynamics. We will show, however, the following theorem:…
We study the thermodynamics of electrode-electrolyte systems, for instance supercapacitors filled with an ionic liquid or blue-energy devices filled with river- or sea water. By a suitable mapping of thermodynamic variables, we identify a…
We reveal a correspondence between temperature and integrability-breaking in classical and quantum many-body systems through the lens of geometry and adiabatic transformations. Decreasing the temperature, obtained in a standard way through…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
The entropy production in medium energy heavy-ion collisions is analyzed in terms of ratio of deuteronlike to protonlike clusters ($d_{like}/p_{like}$) using \emph{quantum molecular dynamics} (QMD) model. The yield ratios of…
Information plays an important role in our understanding of the physical world. We hence propose an entropic measure of information for any physical theory that admits systems, states and measurements. In the quantum and classical world,…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
Computing vibrational free energies ($F_{vib}$) and entropies ($S_{vib}$) has posed a long standing challenge to the high-throughput ab initio investigation of finite temperature properties of solids. Here we use machine-learning techniques…
We study the ratio of the entropy to the total energy in conformal field theories at finite temperature. For the free field realizations of {\cal N}=4 super Yang-Mills theory in D=4 and the (2,0) tensor multiplet in D=6, the ratio is…
The phase transition enthalpy of condensed materials can be altered by factors such as electric fields, and such variations in turn affect physical and chemical behaviors including phase equilibrium. However, due to the neglect of…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
At low temperatures ultrasoft particle systems develop interesting phases via the self-assembly of particle clusters. In this study we develop a general zero-temperature analysis fully characterizing the ground state of such models in two…
The thermodynamic aspects of the polymorphic phase transition from {\alpha}-indomethacin to {\gamma}-indomethacin are the fundamental key to find the most bioavailable phase of indomethacin. In the present work, varying the temperature and…
By taking advantage of the molecular weight dependence of the glass transition of polymers and their ability to form perfectly miscible blends, we propose a way to modify the fragility of a system, from fragile to strong, keeping the same…
Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs generally underestimate the lattice thermal conductivity (LTC) of…
We propose a characterization tool for studies of the band structure of new materials promising for the observation of topological phase transitions. We show that a specific resonant feature in the entropy per electron dependence on the…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Specific heat and entropy are relevant thermodynamic properties, which may be used as macroscopic probes to microscopic properties of materials under ambient conditions and under high applied fields. However, the measurement of specific…
We have carried out extensive low-temperature (1.5 to 10 K) measurements of the critical field, $H_c$, for the element Pb up to a pressure of $P=1.2$ GPa. From this data the electronic entropy, specific heat, thermal expansion coefficient…
The charge carrier localization length {\alpha} is a crucial, yet often ignored parameter of conjugated polymers that exponentially influences electronic conductivity. Here, we argue it is a unique proxy of the energy landscape as…