Related papers: Transferable MARTINI Model of Poly(ethylene Oxide)
Beneitez et al. (Phys. Rev. Fluids, 8, L101901, 2023) have recently discovered a new linear "polymer diffusive instability" (PDI) in inertialess rectilinear viscoelastic shear flow using the FENE-P model when polymer stress diffusion is…
This paper evaluates qualitatively as well as quantitatively the accuracy of a recently proposed Peierls--Nabarro Finite Element (PN-FE) model for dislocations by a direct comparison with an equivalent molecular statics simulation. To this…
General equations describing shear displacements in incompressible hyperelastic materials, holding for an arbitrary form of strain energy density function, are presented and applied to the description of nonlinear Love-type waves…
o, m, p-xylene, p-dichlorobenzene, 1,2,4 trichlorobenzene and naphthalene were calibrated as condensates used in thermoporosimetry technique. Exponential relationships were found connecting the pore radii (Rp(nm)) and dT (C) on one side and…
We report the ion transport mechanisms in succinonitrile (SN) loaded solid polymer electrolytes containing polyethylene oxide (PEO) and dissolved lithium bis(trifluoromethane)sulphonamide (LiTFSI) salt using molecular dynamics simulations.…
Using well-known mathematical foundations of the elasticity theory, a mathematical model for two solutes transport in a poroelastic material (soft tissue is a typical example) is suggested. It is assumed that molecules of essentially…
Plasma electrolytic oxidation (PEO) is a technique used to create oxide-ceramic coatings on lightweight metals, such as aluminium, magnesium, and titanium. PEO is known for producing coatings with high corrosion resistance and strong…
Dissolved ions can alter the local permittivity of water, nevertheless most theories and simulations ignore this fact. We present a novel algorithm for treating spatial and temporal variations in the permittivity and use it to measure the…
The separation of different kind of plastic particles is required in the process of waste recycling. For the separation drum processes passed through by a liquid are applicable. Thereby the separation is based on the principle that…
Mathematical modeling is an important theoretical tool which provides researchers with quantification of the permeability of dialyzing systems in renal replacement therapy. In the paper we provide a short review of the most successful…
We present a multiscale model bridging length and time scales from molecular to continuum levels with the objective of predicting the yield behavior of amorphous glassy polyethylene (PE). Constitutive parameters are obtained from molecular…
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,…
As a new class of two-dimensional transition-metal carbide and carbonitride, MXene have been widely used in the energy storage, sensor, catalysis, electromagnetic interference shielding and other field. It is a challenge to simultaneously…
Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
Polymer solutions are frequently used in enhanced oil recovery and groundwater remediation to improve the recovery of trapped non-aqueous fluids. However, applications are limited by an incomplete understanding of the flow in porous media.…
The present paper proposes a novel model for estimating the free-volume size of porous materials based on the analysis of various experimental ortho-positronium ($o$-Ps) lifetime data. The model is derived by combining the semi-classical…
Although the non-equilibrium behaviour of polymer solutions is generally well understood, particularly in extensional flow, there remain several unanswered questions for dilute solutions in simple shear flow, and full quantitative agreement…
We consider the problem of solving partial differential equations (PDEs) in domains with complex microparticle geometry that is impractical, or intractable, to model explicitly. Drawing inspiration from volume rendering, we propose tackling…
Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the…