Related papers: Chemical Potential Calculations In Dense Liquids U…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Superfluid dark matter postulates that the centers of galaxies contain superfluid condensates. An important quantity regarding these superfluids is their chemical potential $ \mu $. Here, we discuss two issues related to this chemical…
The position and momentum probability densities of a multidimensional quantum system are fully characterized by means of the radial expectation values $\langle r^\alpha \rangle$ and $\left\langle p^\alpha \right\rangle$, respectively. These…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
Identifying the conditions under which glass formation occurs is crucial for a fundamental understanding of the glass transition mechanism. Pure liquids devoid of any frustration avoid glass transition and undergo crystallization. In this…
Several Monte Carlo algorithms and applications that are useful for understanding the concepts of temperature and chemical potential are discussed. We then introduce a generalization of the demon algorithm that measures the chemical…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
The chemical potential and the work function of an aluminum film, which (1) is in vacuum and (2) is located on a dielectric substrate is calculated within the model of non-interacting electrons located in an asymmetric rectangular potential…
Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different…
We present molecular dynamics simulations studying the influence of pressure on the correlation between the constant-volume thermal equilibrium fluctuations of virial W and potential energy U, focusing on liquids that are not strongly…
We approximate given potentials by means of the specially introduced reference potentials. On the one hand their parameters may be easily found from the usual WKB integral for the given potential; on the other hand they allow a simple…
I describe the results for the critical line and the thermodynamics of different phases of QCD which have been obtained by lattice simulations with an imaginary chemical potential, and review motivations and merits of the different…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
The likelihood calculation of a vast number of particles is the computational bottleneck for the particle filter in applications where the observation information is rich. For fast computing the likelihood of particles, a numerical fitting…
Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size…
Parallel, additive white Gaussian noise (AWGN) channels with an average sum power constraint are considered. It is shown how the waterfilling Shannon capacity can be approached by higher order modulation and probabilistic amplitude shaping…
A method has been developed to monitor changes of the membrane potential across vesicle membranes in real time. Using the potential-sensitive fluorescent dye indocyanine and on the basis of water/lipid redistribution model, a calculation…
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…
The in-medium physics of heavy quarkonium is an ideal proving ground for our ability to connect knowledge about the fundamental laws of physics to phenomenological predictions. One possible route to take is to attempt a description of heavy…