Related papers: Polymorphism, thermodynamic anomalies and network …
Complex systems often have features that can be modeled by advanced mathematical tools [1]. Of special interests are the features of complex systems that have a network structure as such systems are important for modeling technological and…
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain…
This thesis presents a set of studies on atomic systems where quantum effects are particularly relevant. These studies have been developed by applying a variety of tools from many-body physics. First of all, we have studied the prospects…
Amorphous ice phases are key constituents of water's complex structural landscape. This study investigates the polyamorphic nature of water, focusing on the complexities within low-density amorphous ice (LDA), high-density amorphous ice…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
We present a grand canonical Monte Carlo simulation study of the phase diagram of a Lennard-Jones fluid adsorbed in a fractal and highly porous aerogel. The gel environment is generated from an off-lattice diffusion limited cluster-cluster…
We use Molecular Dynamics simulations to explore the properties of dimmeric Janus nanoparticles. The nanoparticles are modeled as dumbbells. One kind of monomer interacts by a Lennard-Jones potential, while the other specie of monomer…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
The model under consideration is a two-dimensional two-component plasma, stable against collapse for the dimensionless coupling constant $\beta<2$. The combination of a technique of renormalized Mayer expansion with the mapping onto the…
Using molecular dynamics simulations we investigate the ability of an analytical three-dimensional double well in reproducing static and dynamic anomalies found experimentally in liquid water. We find anomalous behavior in the stable region…
Liquid-liquid phase transitions have been found experimentally or by computer simulations in many compounds such as water, hydrogen, sulfur, phosphorus, carbon, silica, and silicon. Limited valence model implemented via event-driven…
We report extensive Monte Carlo and event-driven molecular dynamics simulations of the fluid and liquid phase of a primitive model for silica recently introduced by Ford, Auerbach and Monson [J. Chem. Phys. 17, 8415 (2004)]. We evaluate the…
We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either changing temperature or potential energy to establish the…
Via computer simulations we study kinetics of pattern formation in a two-dimensional active matter system. Self-propulsion in our model is incorporated via the Vicsek-like activity, i.e., particles have the tendency of aligning their…
This work concerns a many-body deterministic model that displays life-like properties as emergence, complexity, self-organization, spontaneous compartmentalization, and self-regulation. The model portraits the dynamics of an ensemble of…
We introduce a nonequilibrium off--lattice model for anisotropic phenomena in fluids. This is a Lennard--Jones generalization of the driven lattice--gas model in which the particles' spatial coordinates vary continuously. A comparison…
Kinetics of phase separation in a three dimensional single-component Lennard-Jones fluid, that exhibits vapor-liquid transition, is studied via molecular dynamics simulations after quenching homogeneous systems, of different overall…
We propose a unified model combining the first-order liquid-liquid and the second-order ferroelectric phase transitions models and explaining various features of the $\lambda$-point of liquid water within a single theoretical framework. It…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
Information about the nature of the low-temperature anomalies and in particular the properties of the tunneling systems in silica and lithium silica glasses are revealed via computer simulations. The potential energy landscape of these…