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Monte Carlo simulations are used to study the non-uniform equilibrium charge distribution along a single annealed polyelectrolyte chain under theta-solvent conditions and with added salt. Within a range of the order of the Debye length…
A microscopic model is developed considering randomly oriented polar regions stuck to the directions of random fields or stresses. The application of an external field (stress) in this model results in a dielectric and acoustic reply…
Using Monte Carlo techniques, we study a simple model which exhibits a competition between superconductivity and other types of order in two dimensions. The model is a site-diluted XY model, in which the XY spins are mobile, and also…
Probing dynamic and static correlation in glass-forming supercooled liquids has been a challenge for decades in spite of extensive research. Dynamic correlation which manifests itself as Dynamic Heterogeneity is ubiquitous in a vast variety…
Electric field dynamics at a positive ion imbedded in an electron gas is considered using a semiclassical description. The dependence of the field autocorrelation function on charge number is studied for strong ion-electron coupling via MD…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…
The minimal ingredient to generate a biaxial liquid crystalline ordering is usually considered to be the strongly biaxial interactions breaking the cylindrical symmetry of the uniaxial molecules. Although there is no fundamental reason to…
We study the segmental dynamics of poly(ethylene oxide) (PEO) from microscopic simulations in the neat polymer and a polymer electrolyte (PEO/LiBF$_4$) by analyzing the normal modes. We verify the applicability of the Rouse theory,…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
We present a complete analysis of the linearised dynamics of active solids with orientational order, taking into account a hitherto overlooked consequence of rotation invariance. Our predictions include the possibility of stable active…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes (PEs) on a charged planar substrate is investigated by means of Monte Carlo (MC) simulations. We study in detail the equilibrium structure of the first few PE…
We propose a framework to model elastic properties of polycrystals by coupling crystal orientational degrees of freedom with elastic strains. Our model encodes crystal symmetries and takes into account explicitly the strain compatibility…
Modeling ion correlations in inhomogeneous polymers and soft matters with spatially varying ionic strength or dielectric permittivity remains a great challenge. Here, we develop a new theory which systematically incorporates electrostatic…
We have investigated the charge carrier transport in organic molecular semiconductors. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
Stretching dynamics of polymers in microfluidics is of particular interest for polymer scientists. As a charged polymer, a polyelectrolyte can be deformed from its coiled equilibrium configuration to an extended chain by applying uniform or…
Properties of polyelectrolytes in tetravalent salt solutions are intensively investigated by a coarse-grained model. The concentration of salt and the size of tetravalent counterions are found playing a decisive role on chain properties. If…
Active hydrodynamic theories are a powerful tool to study the emergent ordered phases of internally driven particles such as bird flocks, bacterial suspension and their artificial analogues. While theories of orientationally ordered phases…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
Snapshots of colloidal particles moving on disordered two-dimensional substrates can be used to extract equal-time many-body correlations in their positions. To understand the systematics of these correlations, we perform Monte Carlo…