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Thermal cycle environments involving repeated temperature changes are common conditions observed in modern engineering processes. Under such conditions, materials undergo repeated thermal expansion and contraction, forming complex thermal…
We use molecular dynamics simulations to investigate dynamic heterogeneities and the potential energy landscape of the Gaussian core model (GCM). Despite the nearly Gaussian statistics of particles' displacements, the GCM exhibits giant…
Using a Becker-D\"oring type model including cluster incorporation, we study the possibility of conversion of stable crystals to metastable crystals in a solution by a periodic change of temperature. At low temperature, both stable and…
Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
I discuss recent developments in lattice QCD thermodynamics on the nature of the transition at finite temperature and density, equation of state, screening of static charges and meson spectral functions at high temperatures.
Coarse-grained (CG) models can provide computationally efficient and conceptually simple characterizations of soft matter systems. While generic models probe the underlying physics governing an entire family of free-energy landscapes,…
In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a `cascade' of isostructural phase transitions can occur between states whose site occupancy…
The properties of the core-crust transition in neutron stars are investigated using effective nuclear forces of finite-range. Special attention is paid to the so-called dynamical method for locating the transition point, which, apart from…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the…
Recently we proposed a new constant-pressure molecular dynamics method for finite systems. In this paper, we discuss the current understanding of this method and its technique details. We also review the recent theoretical advances of…
Due to critical environmental issues there is a pressing need to switch from current refrigeration methods based on compression of greenhouse gases to novel solid-state cooling technologies. Solid-state cooling capitalizes on the thermal…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
We study the phase structure of QCD at finite temperatures with two flavors of dynamical quarks on a lattice with the size $N_s^3 \times N_t=16^3 \times 4$, using a renormalization group improved gauge action and a clover improved Wilson…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…
At sufficiently high temperature and density, quantum chromodynamics (QCD) is expected to undergo a phase transition from the confined phase to the quark-gluon plasma phase. In the Lagrangian lattice formulation the Monte Carlo method works…