In previous work, one of us calculated the Solvation force of hard ellipsoid fluid with hard Gaussian overlap potential using hard needle wall interaction and non-linear equation proposed by Grimson- Rickyazen. In present work, using density functional theory and extended restricted orientation model, the solvation force of hard ellipsoid fluid in presence of more realistic rod- sphere and rod-...

In this study, we reported a method to associate doxorubicin drug on folic acid functionalized SiO2/ZnO nanoparticles (NPs) in rod and spherical shapes. The clinical usage of the anticancer drug, doxorubicin (DOX), is limited by severe side effects and cell resistance. Targeted drug delivery by binding DOX to nanoparticles could overcome these limitations. The surface functionalization of the Z...

In this paper we propose a framework allowing one to compute the effective interactions between two anisotropic macromolecules, thereby generalizing the Derjaguin, Landau, Verwey, and Overbeek theory [E. J. W. Verwey and J. T. G. Overbeek, Theory of the Stability of Lyophobic Colloids (Elsevier, Amsterdam, 1948)] to nonspherical finite size colloids. We show in particular that the effective int...

pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. in this study, b3 p 86 / 6 – 31 + + g * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. several statisti...

Process tolerancing based on the process capability studies is the optimistic and pragmatic approach of determining the manufacturing process tolerances. On adopting the define–measure–analyze–improve–control approach, the process potential capability index (C p) and the process performance capability index (C pk) values of identified process characteristics of connecting rod ...

We use molecular dynamic simulations with a quasi-equilibrium heating to study the shape transformations of a nanometer scale gold rod of 2624 atoms. We find that instabilities in the initial {110} surface facets nucleate the shape transformation, leading to the formation of highly stable {111} facets, and causing the fcc interior of the rod to reconstruct to a new orientation consistent with t...

The structural properties of model microgel particles are investigated by molecular dynamics simulations applying a coarse-grained model. A microgel is comprised of a regular network of polymers internally connected by tetra-functional cross-links and with dangling ends at its surface. The self-avoiding polymers are modeled as bead-spring linear chains. Electrostatic interactions are taken into...