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The transport of molecules for chemical reactions is critically important in various cellular biological processes. Despite thermal diffusion being prevalent in many biochemical processes, it is unreliable for any sort of directed transport…
Self-assembled linear structures like giant cylindrical micelles or discotic molecules in solution stacked in flexible columns are systems reminiscent of polydisperse polymer solutions.These supramolecular polymers have an equilibrium…
The dynamics of many glassy systems are known to exhibit string-like hopping motions each consisting of a line of particles displacing one and other. By using molecular dynamics simulations of glassy polymers, we show that these motions…
Compositional simulation is challenging, because of highly nonlinear couplings between multi-component flow in porous media with thermodynamic phase behavior. The coupled nonlinear system is commonly solved by the fully-implicit scheme.…
A brief review of our recent studies aiming at a better understanding of the scaling behaviour of polymers in disordered environments is given. The main emphasis is on a simple generic model where the polymers are represented by…
We describe an efficient and parsimonious matrix-based theory for studying the ensemble behavior of self-propellers and active swimmers, such as nanomotors or motile bacteria, that are typically studied by differential-equation-based…
The conformational and dynamical properties of active self-propelled filaments/polymers are investigated in the presence of hydrodynamic interactions by both, Brownian dynamics simulations and analytical theory. Numerically, a discrete…
We develop a numerical a framework to study phoretic particle dynamics in two dimensions. The particles are modeled as chemically active rigid circles, which can emit or absorb a solute into surrounding fluid. The interaction between…
We study an intriguing new type of self-assembled active colloidal polymer system in 3D. It is obtained from a suspension of Janus particles in an electric field that induces parallel dipoles in the particles as well as self-propulsion in…
Polymer Physics: Phenomenology of Polymeric Fluid Simulations is a review volume that I am writing. I anticipate it will take a while to complete, so I am supplying individual chapters when each is more-or-less completed. This Chapter…
We discuss simulations of a simple model for polymer blends in the framework of the Rouse model. At odds with standard predictions, large dynamic asymmetry between the two components induces strong non-exponentiality of the Rouse modes for…
Active matter denotes a system of particles immersed in an external environment, from which the particles extract energy continuously in order to perform directed motion. Extending the paradigm of active matter to a quantum framework…
Noise threads every scale of the natural world. Once dismissed as mere background hiss, it is now recognized as both a currency of information and a source of order in systems driven far from equilibrium. From nanometer-scale motor proteins…
By means of Brownian dynamics simulations we study the steady-state dynamic properties of a flexible active polymer in a poor solvent condition. Our results show that the effective diffusion constant of the polymer $D_{\rm eff}$ gets…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find…
We present a model of polymer growth and diffusion with frustration mechanisms for density increase and with diffusion rates of Arrhenius form with mass-dependent energy barriers Gamma(m) ~ (m-1)^gamma. It shows non-universal logarithmic…
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…
We study how an active bath is transduced into the internal fluctuation spectrum of a semiflexible polymer. Starting from the statistics of active forces exerted by an explicit bath of active Brownian particles, we derive an effective…
We describe a computational model for studying the complexity of self-assembled structures with active molecular components. Our model captures notions of growth and movement ubiquitous in biological systems. The model is inspired by…