Related papers: Coarse molecular-dynamics analysis of stress-induc…
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…
QCD at finite temperature and density is becoming increasingly important for various experimental programmes, ranging from heavy ion physics to astro-particle physics. The non-perturbative nature of non-abelian quantum field theories at…
We develop an innovative technique for studying inhomogeneous phases with a spontaneous broken symmetry. The method relies on the knowledge of the exact form of the free energy in the homogeneous phase and on a specific gradient expansion…
Important progress in understanding the behavior of hadronic matter at high density has been achieved recently, by adapting the techniques of condensed matter theory. At asymptotic densities, the combination of asymptotic freedom and BCS…
There is ample experimental evidence on the existence of several crystalline phases of C4F8, although they still have been not clearly identified. In this paper we perform a series of molecular dynamics (MD) simulations using a partially…
Superconductivity in strongly correlated systems is a remarkable phenomenon that attracts a huge interest. The study of this problem is relevant for materials as the high $T_c$ oxides, pnictides and heavy fermions. These systems also have…
State-of-the-art lattice QCD studies of hot and dense strongly interacting matter currently rely on extrapolation from zero or imaginary chemical potentials. The ill-posedness of numerical analytic continuation puts severe limitations on…
By means of NMR experiment and MD computer simulation we investigate the dynamical properties of a chloroadamantane orientationally disordered crystal. We find a plastic-plastic dynamical transition at T_x ~ 330 K in the pico-nanosecond…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
We present recent results on thermodynamics of QCD with almost physical light quark masses and a physical strange quark mass value. These calculations have been performed with an improved staggerd action especially designed for finite…
Performing alchemical transformations, in which one molecular system is nonphysically changed to another system, is a popular approach adopted in performing free energy calculations associated with various biophysical processes, such as…
Crystallization is one of the most important physicochemical processes which has relevance in material science, biology, and the environment. Decades of experimental and theoretical efforts have been made to understand this fundamental…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
The effect of rough walls on the phase behaviour of a confined liquid crystal (LC) fluid is studied using constant pressure Monte Carlo simulations. The LC is modelled as a fluid of soft ellipsoidal molecules and the rough walls are…
We use the linear sigma model coupled to quarks, together with a plausible location of the critical end point (CEP), to study the chiral symmetry transition in the QCD phase diagram. We compute the effective potential at finite temperature…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
Ultrasoft colloids typically do not spontaneously crystallize, but rather vitrify, at high concentrations. Combining in-situ rheo-SANS experiments and numerical simulations we show that shear facilitates crystallization of colloidal star…