Related papers: Weak links between fast mobility and local structu…
In this thesis, we have investigated the spreading of quantum correlations in isolated lattice models with short- or long-range interactions driven far from equilibrium via sudden global quenches. A general theoretical approach relying on a…
A mode-coupling theory for the slow single-particle dynamics in fluids adsorbed in disordered porous media is derived, which complements previous work on the collective dynamics [V. Krakoviack, Phys. Rev. E 75, 031503 (2007)]. Its…
In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This…
The transport phenomena of Lennard-Jones molecules through a structural bottleneck driven by an external force are investigated by molecular dynamics simulations. We observe two distinct molecular flow regimes distinguished by a critical…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
Assemblies of purely repulsive and frictionless particles, such as emulsions or hard spheres, display very curious properties near their jamming transition, which occurs at the random close packing for mono-disperse spheres. Although such…
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The local structure and chain packing is mainly determined by the atomistic details of the polymer…
We present a computer simulation study of glassy and crystalline states using the standard Lennard-Jones interaction potential that is truncated at a finite cut-off distance, as is typical of many computer simulations. We demonstrate that…
Ionic transport in solid electrolytes can often be approximated as ions performing a sequence of hops between distinct lattice sites. If these hops are uncorrelated, quantitative relationships can be derived that connect microscopic hopping…
In polymers melts and supercooled liquids, the glassy dynamics is characterized by the rattling of monomers or particles in the cage formed by their neighbors. Recently, a direct correlation in such systems, described by a universal scaling…
In this work we investigate the dynamical properties of a mixture of mutually interacting spherical molecules of different masses and sizes. From an analysis of the microscopic laws governing the motion of the molecules we derive a set of…
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated…
Transitions between solid-like and fluid-like states in living tissues have been found in steps of embryonic development and in stages of disease progression. Our current understanding of these transitions has been guided by experimental…
We perform molecular dynamics simulation on a glass-forming liquid binary mixture with the soft-core potential in three dimensions. We investigate crossover of the configuration changes caused by stringlike jump motions. With lowering the…
Rigid, cage-like molecules, like diamondoids, show unique self-assembly behavior, such as templating 1-D nanomaterial assembly via pathways that are typically blocked for such bulky substituents. We investigate molecular forces between…
The main focus of this thesis is the theoretical study of strongly interacting quantum mixtures confined in one dimension and subjected to a harmonic external potential. Such strongly correlated systems can be realized and tested in…
A mode-coupling theory for the motion of a strongly forced probe particle in a dense colloidal suspension is presented. Starting point is the Smoluchowski equation for $N$ bath and a single probe particle. The probe performs Brownian motion…
Dynamics of molecular motors that move along linear lattices and interact with them via reversible destruction of specific lattice bonds is investigated theoretically by analyzing exactly solvable discrete-state ``burnt-bridge'' models.…