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The spatial arrangement of components within an mRNA encapsulating nanoparticle has consequences for its thermal stability, which is a key parameter for therapeutic utility. The mesostructure of mRNA nanoparticles formed with cationic…
A variety of neurodegenerative diseases are associated with the formation of amyloid plaques. Our incomplete understanding of this process underscores the need to decipher the principles governing protein aggregation. Most experimental and…
The hydrophobic effect (HE) is commonly associated with the demixing of oil and water at ambient conditions and plays the leading role in determining the structure and stability of biomolecular assembly in aqueous solutions. On the…
The quantum hydrodynamic model is developed for the axial symmetric anisotropic short-range interaction. The quantum stress tensor presents the interaction. It is derived up to the third order by the interaction radius. The first order by…
We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the…
We study the change in the temperature of maximum density (TMD) of a water-like solvent when small amounts of solute are added to the mixture. The water is modeled as a two length scales potential, which is known to exhibit water-like…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
We investigate the role of intense vortical structures, similar to those in a turbulent flow, in enhancing collisions (and coalescences) which lead to the formation of large aggregates in particle-laden flows. By using a Burgers vortex…
Given a first-order nonlinear hyperbolic system of conservation laws endowed with a convex entropy-entropy flux pair, we can consider the class of weak solutions containing shock waves depending upon some small scale parameters. In this…
The aqueous solvent profoundly influences protein folding, yet its effects are relatively poorly understood. In this study, we investigate the impact of solvation on the folding of lattice proteins by using Monte Carlo simulations. The…
One of the principal difficulties in stochastic homogenization is transferring quantitative ergodic information from the coefficients to the solutions, since the latter are nonlocal functions of the former. In this paper, we address this…
We derive from the first principles new hydrodynamic equations -- Smoluchowski-Euler equations for aggregation kinetics in space-inhomogeneous fluids with fluxes. Starting from Boltzmann equations, we obtain microscopic expressions for…
We present simulation results and an explanatory theory on how antagonistic salts affect the spinodal decomposition of binary fluid mixtures. We find that spinodal decomposition is arrested and complex structures form only when…
We investigate the self-assembly of amphiphilic nanocubes under rest and shear using molecular dynamics (MD) simulations and kinetic Monte Carlo (KMC) calculations. These particles combine both interaction and shape anisotropy, making them…
Using detailed atomistic simulations,we explore the conformational landscape of aggregates formed by biomimetic antimicrobial(AM) binary methacrylate copolymers,with hydrophobic and charged functional groups and the role of inclusion of…
Liquid crystals are synthetic and biological viscoelastic anisotropic soft matter materials that combine liquid fluidity with crystal anisotropy and find use in optical devices, sensor/actuators, lubrication, super-fibers. Frequently…
Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…
Experiments show that isochoric (constant-volume) conditions enhance supercooling stability relative to isobaric (constant-pressure) conditions. Here, combining Helmholtz equilibrium thermodynamics with a first-order perturbation…