Elastic heterogeneity governs asymmetric adsorption-desorption in a soft porous crystal.

Metal-organic frameworks (MOFs), which possess a high degree of crystallinity and a large surface area with tunable inorganic nodes and organic linkers, exhibit high stimuli-responsiveness and molecular adsorption selectivity that enable various applications. The adsorption in MOFs changes the crystalline structure and elastic moduli. Thus, the coexistence of adsorbed/desorbed sites makes the host matrices elastically heterogeneous.

Impact of Inverse Squeezing Flow on the Self-Assembly of Oppositely Charged Colloidal Particles under Electric Field.

Hydrodynamic interactions (HIs) play a critical role in the self-organization of colloidal suspensions and biological solutions. However, their roles have remained elusive particularly for charged soft matter systems. Here we consider the role of HIs in the self-assembly of oppositely charged colloidal particles, which is a promising candidate for electrical tunable soft materials.

Impact of Charge Regulation on Self-Assembly of Zwitterionic Nanoparticles.

Zwitterionic modification of colloids with weak acids and bases represents a promising strategy in creating functional materials with tunable properties and modeling the self-organization of charged proteins. However, accurate incorporation of the dynamic dissociation or association of ionization groups known as charge regulation (CR) is often intractable in theoretical and computational investigations since charge redistribution and configuration need to be evolved self-consistently. Using hybrid Monte Carlo and molecular dynamics simulations, we demonstrate that a dilute suspension of overall charge-neutral zwitterionic Janus nanoparticles shows a conformational transition from an open assembly of string or bundle to compact cluster along with the variation in pH.

Emergent elastic fields induced by topological phase transitions: Impact of molecular chirality and steric anisotropy.

SignificanceChirality, the property of an object that cannot be superimposed on its mirror image, plays an essential role in condensed matter, such as magnetic, electronic, and liquid crystal systems. Topological phases emerge in such chiral materials, wherein helical and vortex-like structures-called skyrmions-are observed. However, the role of elastic fields in these topological phases remains unexplored.

Role of hydrodynamics in liquid-liquid transition of a single-component substance.

Liquid-liquid transition (LLT) is an unconventional transition between two liquid states in a single-component system. This phenomenon has recently attracted considerable attention not only because of its counterintuitive nature but also since it is crucial for our fundamental understanding of the liquid state. However, its physical understanding has remained elusive, particularly of the critical dynamics and phase-ordering kinetics.

Self-organization into ferroelectric and antiferroelectric crystals via the interplay between particle shape and dipolar interaction.

Ferroelectricity and antiferroelectricity are widely seen in various types of condensed matter and are of technological significance not only due to their electrical switchability but also due to intriguing cross-coupling effects such as electro-mechanical and electro-caloric effects. The control of the two types of dipolar order has practically been made by changing the ionic radius of a constituent atom or externally applying strain for inorganic crystals and by changing the shape of a molecule for organic crystals. However, the basic physical principle behind such controllability involving crystal-lattice organization is still unknown.

Hydrodynamic simulations of charge-regulation effects in colloidal suspensions.

Self-organization of charged soft matter is of crucial importance in biology. However, it is an extremely complex phenomenon due to dynamical couplings between the hydrodynamic flow, ions, and charges of soft matter. For colloidal suspensions, the coupling between the former two has already been studied by numerical simulations, with the colloid surface charge being fixed.

Ferroelectric glass of spheroidal dipoles with impurities: polar nanoregions, response to applied electric field, and ergodicity breakdown.

Using molecular dynamics simulation, we study dipolar glass in crystals composed of slightly spheroidal, polar particles and spherical, apolar impurities between metal walls. We present physical pictures of ferroelectric glass, which have been observed in relaxors, mixed crystals (such as KCN KBr ), and polymers. Our systems undergo a diffuse transition in a wide temperature range, where we visualize polar nanoregions (PNRs) surrounded by impurities.

Fluctuations of local electric field and dipole moments in water between metal walls.

We examine the thermal fluctuations of the local electric field Ek (loc) and the dipole moment μk in liquid water at T = 298 K between metal walls in electric field applied in the perpendicular direction. We use analytic theory and molecular dynamics simulation. In this situation, there is a global electrostatic coupling between the surface charges on the walls and the polarization in the bulk.

Molecular Dynamics Simulation of Water between Metal Walls under an Electric Field: Dielectric Response and Dynamics after Field Reversal.

We study water between parallel metal walls under an applied electric field accounting for the image effect at T = 298 K. The electric field due to the surface charges serves to attract and orient nearby water molecules, whereas it tends to a constant determined by the mean surface charge density away from the walls. We find Stern boundary layers with thicknesses of about 5 Å and a homogeneously polarized bulk region.

Orientational glass in mixtures of elliptic and circular particles: structural heterogeneities, rotational dynamics, and rheology.

Using molecular dynamics simulation with an angle-dependent Lennard-Jones potential, we study orientational glass with quadrupolar symmetry in mixtures of elliptic particles and circular impurities in two dimensions. With a mild aspect ratio (= 1.23) and a mild size ratio (= 1.

Formation of double glass in binary mixtures of anisotropic particles: dynamic heterogeneities in rotations and displacements.

We study glass behavior in a mixture of elliptic and circular particles in two dimensions at low temperatures using an orientation-dependent Lennard-Jones potential. The ellipses have a mild aspect ratio (∼1.2) and tend to align at low temperatures, while the circular particles play the role of impurities disturbing the ellipse orientations at a concentration of 20%.

Applying electric field to charged and polar particles between metallic plates: extension of the Ewald method.

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. We present simulation results on boundary effects of charged and polar fluids, formation of ionic crystals, and formation of dipole chains, where the applied field and the image interaction are crucial.

Phase-field model of solid-liquid phase transition with density difference and latent heat in velocity and elastic fields.

We present a phase-field model of solid-liquid transitions with inhomogeneous temperature in one-component systems, including hydrodynamics and elasticity. Our model can describe plastic deformations at large elastic strains. We use it to investigate the melting of a solid domain, accounting for the latent heat effect, where there appears a velocity field in liquid and an elastic field in solid.