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Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
Ring polymers are prevalent in natural and engineered systems, including circular bacterial DNA, crown ethers for cation chelation, and mechanical nanoswitches. The morphology and dynamics of ring polymers are governed by the chemistry and…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
Fluids with spatial density variations of single or mixed molecules play a key role in biophysics, soft matter and materials science. The fluid structures usually form via spinodal decomposition or nucleation following an instantaneous…
We have studied laser pulse channeling in underdense plasma by means of analytical theory and 3D PIC simulations. The most significant result of this paper is the demonstration of the single fully evacuated stationary channel solution can…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesogens embedded in a liquid crystal polymer network, an…
The study of coolant flow behavior in rod bundles is of relevance to the design of nuclear reactors. Although laminar and turbulent flows have been researched extensively, there are still gaps in understanding the process of…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
I develop a kinetic mechanism to explain chain folding in polymer crystallization which is based on the competition between the formation of stems, which is due to frequent occupations of trans states along the chains in the supercooled…
We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the ``random'' class) vastly outnumbers…
Liquid mixtures composed of colloidal particles and much smaller non-adsorbing linear homopolymers can undergo a gelation transition due to polymer-mediated depletion forces. We now show that the addition of linear polymers to suspensions…
Via large-scale molecular dynamics simulations, we observe the melting of a topological glass of stiff ring polymers by incorporating flexible ring polymers, along an isobaric path. As more flexible ring polymers are introduced, cluster…
Despite the fundamental importance of solid--solid transitions for metallurgy, ceramics, earth science, reconfigurable materials, and colloidal matter, the details of how materials transform between two solid structures are poorly…
Finite systems in confining potentials are known to undergo structural transitions similar to phase transitions. However, these systems are inhomogeneous, and their "melting" point may depend on the position in the trap and vary with the…
We present simulations of coherent structures in compressible flows near the transition to turbulence using the Dissipative Particle Dynamics (DPD) method. The structures we find are remarkably consistent with experimental observations and…