phospholipids are important for the biological lipid and are commonly used in biophysical studies.a quantumcalculation for two phospholipids dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acidwere performed using the abinitio software. geometry optimization structures were obtained at rhf level using3-21g, 6-31g*. these basis sets were used to understanding the effects of envir...

The relative stability of hydrogen-bonded of Molybdate-Phosphonic Acid (MPA) complex (1:2) ingas phase has been carried out using Density Functional Theory (DFT) methods. The methods are usedfor calculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predictedhydrogen-bond geom...

In simulating two-phase flows, interface normal vectors and curvatures are needed for modeling surface tension. In the traditional approach, these quantities are calculated from the spatial derivatives of a scalar function (e.g. the volume-offluid or the level set function) at any instant in time. The orders of accuracy of normals and curvatures calculated from these functions are studied. A ne...

The goal of information visualization is to transform abstract data into efficient visual format which help humans extract useful information from the data collected. Two distinctive types of data are of particular interest to the information visualization community: one is multidimensional data in which each data point/entity is described by various attributes. The other is relational data whi...

the effect of geometry and material of the micro/nano particle on contact mechanic for manipulation was studied in this work based on atomic force microscopy. hertz contact model simulation for eph biological micro particle with spherical, cylindrical, and circular crowned roller shape was used to investigate the effect of geometry on contact simulation process in manipulation. then, to validat...

modeling the hydraulic geometry of gravel rivers is of intrest to hydraulic engineers, hydrologists and enviromental scientists who are engaged in predicting the adjustments of an alluvial channel to an altered upstream runoff or sediment supply. the widely used qualitative and regime models, while indicating the general direction of river adjustment, are not able to deal with river response at...