Related papers: Accurate transferable polarization model derived f…
We present a numerical study of forced polymer translocation by using two separate pore models. Both of them have been extensively used in previous forced translocation studies. We show that variations in the pore model affect the forced…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
We propose an array of ultracold polar molecules as a platform to study alignment transport between molecules. We envision a polar molecule being aligned with an intense off-resonant laser field whose alignment migrates to a nearby molecule…
We investigate dielectric saturation and increment in polar liquids under external fields. We couple a previously introduced dipolar solvent model to a uniform electric field and derive the electrostatic kernel of interacting dipoles. This…
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
We consider a weakly interacting two-component Fermi gas of dipolar particles (magnetic atoms or polar molecules) in the two-dimensional geometry. The dipole-dipole interaction (together with the short-range interaction at Feshbach…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Bonding between polymers below the glass transition temperature through molecular-scale dilatation (or densification)-based interdiffusion of macromolecules has recently been introduced. In this mechanism, short timeframe plastic…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach groups of monomers are mapped onto a single pseudoatom (a blob) and the…
Insulating systems are characterized by their insensitivity to twisted boundary conditions as quantified by the charge stiffness and charge localization length. The latter quantity was shown to be related to the expectation value of the…
High-index dielectric nanostructures have recently become prominent forefront alternatives for manipulating light at the nanoscale. Their electric and magnetic resonances with intriguing characteristics endow them with a unique ability to…
We have employed the multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid in which the suspended particles can have various sizes and different permittivites. The point-dipole (PD)…
We minimized the interface diffuseness in the phase-field models by introducing the parabolic double-well potential and localizing the solute redistribution (or latent heat release) into a narrow region within the phase-field interface. In…
The theory is presented for resonance interaction between two atoms in an excited configuration: one atom, the "receptor" of information (i.e. energy), adsorbed on a phospholipid surface and the other atom, the "emitter" of information…
We provide a framework to theoretically describe long-range energy transfer in single and twisted two-dimensional hyperbolic slabs. We demonstrate that phonon polaritons (PhPs, quantum superpositions of photons and lattice vibrations in…