相关论文: Collisional broadening of molecular rovibronic lin…
Various phase transitions in models for coupled charge-density waves are investigated by means of the $\epsilon$-expansion, mean-field theory, and Monte Carlo simulations. At zero temperature the effective action for the system with…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
We study the thermodynamics of the one-dimensional extended Hubbard model at half-filling using a density-matrix renormalization group method applied to transfer matrices. We show that the various phase transitions in this system can be…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to study the structure and the interfacial properties in the liquid-vapor (LV) phase coexistence of partially miscible binary Lennard-Jones (LJ) mixtures. By…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
Nuclear matter at finite temperature and barion density exhibits several phase transitions that could happen at the early stages of the Universe evolution and could be realized in heavy-ion or hadron-hadron collisions. Microscopic…
A theory for chemical reaction dynamics in condensed phase systems based on the generalized Langevin formalism of Grote and Hynes is presented. A microscopic approach to calculate the dynamic friction is developed within the framework of a…
A microscopic description is given for the behavior of the fluid system in an immediate vicinity of its critical point, where theoretical and experimental researches are difficult to carry out. For the temperatures $T<T_c$, the regions of…
The influence of the dissipative terms on the conditions of formation and the characteristic parameters of shock waves in relativistic nuclear collisions is investigated for three types of equation of state (non linear QHD-1, resonance gas…
In a recent article, Wang et al (Phys. Chem. Chem. Phys., 22, 10624 (2020)) introduced a new class of interparticle potential for molecular simulations. The potential is defined by a single range parameter, eliminating the need to decide…
The phase structure of four-fermion theories is thoroughly investigated with varying temperature and chemical potential for arbitrary space-time dimensions $(2 \leq D < 4)$ by using the 1/N expansion method. It is shown that the chiral…
Near-field phase-shifting contact lithography is modeled to characterize electromagnetic absorption in a photoresist layer with one face in contact with a quartz binary phase-shift mask. The broadband ultraviolet illumination is represented…
The gas-liquid phase transition of the three-dimensional Lennard-Jones particles system is studied by molecular dynamics simulations. The gas and liquid densities in the coexisting state are determined with high accuracy. The critical point…
We address the question of the quantitative relationship between thermodynamic phase transitions and topological changes in the potential energy manifold analyzing two classes of one dimensional models, the Burkhardt solid-on-solid model…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
Exact mechanisms of thermal conductivity in liquids are not well understood, despite rich research history. A vibrational model of energy transfer in dense simple liquids with soft pairwise interactions seems adequate to partially fill this…