Bimetallic nanoparticles are of interest since they lead to many interesting electrical, chemical, catalytic, and optical properties. They particularly important in the field catalysis show superior catalytic properties than their monometallic counterparts. The structures bimetallic depend mainly on synthesis conditions miscibility two components. In this work, PdPt alloyed-bimetallic (NPs) were synthesized through polyol method, characterized using spherical aberration (Cs) corrected...

This paper presents a recently developed theory of colloid dynamics as an alternative approach to the description phenomena dynamic arrest in monodisperse colloidal systems. Such theory, referred self-consistent generalized Langevin equation (SCGLE) was devised describe tracer and collective diffusion properties dispersions short- intermediate-time regimes. Its character, however, introduces nonlinear feedback, leading prediction these systems, similar that exhibited by well-established mode...

One of the main elements self-consistent generalized Langevin equation (SCGLE) theory colloid dynamics [Phys. Rev. E 62, 3382 (2000); 72, 031107 (2005)] is introduction exact short-time moment conditions in its formulation. The need to previously calculate these properties constitutes a practical barrier for application. In this Brief Report, we report that simplified version theory, which information eliminated, leads same results intermediate and long-time regimes. Deviations are only...

Streamlit is an open-source Python coding framework for building web-applications or "web-apps" and now being used by researchers to share large data sets from published studies other resources. Here we present Stmol, easy-to-use component rendering interactive 3D molecular visualizations of protein ligand structures within web-apps. Stmol can render with just a few lines code utilizing popular visualization libraries, currently Py3DMol Speck. On the user-end, does not require expertise...

A self-consistent theory of collective and tracer diffusion in colloidal mixtures is presented. This based on exact results for the partial intermediate scattering functions derived within framework generalized Langevin equation formalism, plus a number conceptually simple sensible approximations. The first these consists Vineyard-like approximation between diffusion, which writes dynamics terms memory function related to diffusion. second interpolating this only unknown its two limits at...

New organic molecules containing five different compounds, commonly called p-linkers, located between the triphenylamine units, were theoretically designed and analyzed in order to be proposed as new hole transport materials (HTMs) perovskite solar cells, total ten analyzed. The electronic, optical properties determined, similarly, relationship of these with their molecular structure was also investigated by Density Functional Theory (DFT) Tight Binding (DFTB) calculations. Eight compounds...

The diffusive relaxation of a colloidal fluid adsorbed in porous medium depends on many factors, including the concentration and composition fluid, average structure matrix, nature colloid-colloid colloid-substrate interactions. A simple manner to describe these effects is model as set spherical particles fixed space at random positions with prescribed statistical structural properties. Within this one may fluctuations by simply setting zero short-time mobility species (the matrix) theory...

Molecular dynamics simulations were performed for a Gay-Berne discotic fluid confined in slab geometry two different anchorings: homeotropic (face-on) and planar (edge-on), confinement lengths.

The generalized continuous multiple step (GCMS) potential is presented in this work. Its flexible form allows forrepulsiveand/orattractivecontributions to be encoded through adjustable energy and length scales. GCMS interaction provides a representation of square-well, square-shoulder potentials their variants for implementation computer simulations. A differentiable required derive forces conventional simulation algorithms. Molecular dynamics simulations are particular interest when...

We have studied the dispersion relation of surface plasmon modes in metal cylinders using Drude model by numerically solving complex eigenfrequencies as a function radius. also quality factor Q and found that it decays radius is increased, for small there maximum value equal to independent mode order (where Ritchie's frequency γ damping constant).

We present a computational model that describes the diffusion of hard spheres colloidal fluid through membrane. The membrane matrix is modeled as series flat parallel planes with circular pores different sizes and random spatial distribution. This was employed to determine how size distribution filtrate depends on distributions both, particles in feed membrane, well describe filtration kinetics. A Brownian dynamics simulation study considering normal developed order empirical correlations...

Saturn ring dyads (left) mediate more stable colloidal interactions than triads (right) in nematic-phase discotic dispersions.

Bimetallic nanoparticles are of interest since they lead to many interesting electrical, chemical, catalytic, and optical properties. They particularly important in the field catalysis show superior catalytic properties than their monometallic counterparts. The structures bimetallic depend mainly on synthesis conditions miscibility two components. In this work, PdPt alloyed-bimetallic (NPs) were synthesized through polyol method, characterized using spherical aberration (Cs) corrected...

Type 2 diabetes mellitus has been classified as the epidemic of XXI century, making it a global health challenge. Currently, commonly used treatment for this disease is acarbose, however, high cost medicine motivated search new alternatives. In work, maysin, characteristic flavonoid from maize inflorescences, and its aglycon version, luteolin, are proposed acarbose substitutes. For this, theoretical comparative analysis was conducted on molecular interactions luteolin with human...

Juice clarification through membranes is becoming an important technology due to its capacity keep high quality and sensorial characteristics. In the process, particle size of feed pore membrane give information about characteristics stabilization filtered juice. this work we present application a previously reported novel computational simulation used describe two apple juice filtration systems. Experimental data on Golden Delicious (GD) after different pre-filtration treatments was...

In this work, we present a computer simulation study of the acid coagulation casein micelles. For different conditions, predict acidity (pH value) at which aggregation transition occurs. The interaction potential implemented consists three contributions, electrostatic repulsion, steric repulsion between polyelectrolyte brush formed by $κ$-casein exposed segments, and finally, van der Waals attraction is responsible for when repulsive terms are attenuated positive ions in system. our...

In this paper we apply the self-consistent generalized Langevin equation theory (SCGLE) of dynamic arrest for colloidal mixtures to predict glass transition a fluid permeating porous matrix obstacles with random distribution. We obtained diagrams different size asymmetries and so give an asserted description recent simulations results [K. Kim, K. Miyazaki, S. Saito, Europhys. Lett. 88, 36002 (2009)] Quenched-Annealed Equilibrated-Mixture systems which reveal very qualitative scenarios are in...

We use the Self Consisten Generalized Langevin Equation theory (SCGLE) to study dynamic arrest transitions of a system three species hard sphere colloidal in size ratio 1:3:9. find that inclusion smallest has depletion effect drives second glass-liquid-glass re-entrance similar way small an otherwise monodisperse leads (first) re-entrance. And we also new glass after reentrance very localization length. Additionally compare kinetic phase diagram binary mixture with asymmetry 1:5, obtained...