Related papers: Predicting phase transition pressure in solids:a s…
Poly-N-isopropylacrylamide (PNIPAM) phase diagram is explored in a wide range of temperature and pressure using extensive all-atom molecular dynamics simulations. By exploiting a simple model of an atactic linear polymer chain, we provide…
We present several recent results concerning the transition between quantum and classical mechanics, in the situation where the underlying dynamical system has an hyperbolic behaviour. The special role of invariant manifolds will be…
The experimental determination of the superconducting transition requires the observation of the emergence of zero-resistance and perfect diamagnetism state. Based on the close relationship between superconducting transition temperature…
Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the…
Classical phase transitions, like solid-liquid-gas or order-disorder spin magnetic phases, are all driven by thermal energy fluctuations by varying the temperature. On the other hand, quantum phase transitions happen at absolute zero…
Phase diagrams of binary mixtures of oppositely charged colloids are calculated theoretically. The proposed mean-field-like formalism interpolates between the limits of a hard-sphere system at high temperatures and the colloidal crystals…
I discuss the behaviour of Group 1 and 2 elements under pressure, describing crystallography based on diamond anvil pressure cell experiments and electronic structure calculations. In addition to these precise methods, we discuss more…
Under many circumstances many soft and hard materials are present in a puzzling wealth of non-equilibrium amorphous states, whose properties are not stationary and depend on preparation. They are often summarized in unconventional "phase…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
We test the influence of the Coulomb interaction on the thermodynamic and cluster generation properties of a system of classical particles described by different lattice models. Numerical simulations show that the Coulomb interaction…
Non-hydrostatic stress has a peculiar effect on the phase equilibrium between solids and liquids. This was already pointed out by Gibbs. Gibbs derived his formulation of the condition for liquid-solid coexistence applying a surface…
Since a rigorous microscopic treatment of a nematic fluid system based on a pairwise interaction potential is immensely complex we had introduced a simple mean field potential which was a modification of the Maier-Saupe potential in a…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
The aim of this contribution is to present expressions for the bulk modulus of a material and its pressure derivative,obtained by using the semiclassical theory of dense matter proposed by P.Savic and R.Kasanin. Some possibilities for the…
We have constructed a perturbation theory to treat interactions that can include the Coulomb interaction, describing a physical problem that is often encountered in nuclear physics. The Coulomb part is not treated perturbatively; the exact…
The finite temperature phase transition of strongly interacting matter is studied within a nonlocal chiral quark model of the NJL type coupled to a Polyakov loop. In contrast to previous investigations which were restricted to the…
We present a numerical and partially analytical study of classical particles obeying a Langevin equation that describes diffusion on a surface modeled by a two dimensional potential. The potential may be either periodic or random. Depending…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
An equation of state for the domain extending from hot gases to cool-dense fluids is formulated for a hydrogen-helium mixture. The physical processes take account of temperature ionization and dissociation, electron degeneracy, Coulomb…