Sharif Digital Repository

Water inside carbon nanotubes as an example of nanoconfined water has gained noticeable attention, in both theoretical and applied aspects. Molecular simulation has played a major role in the studies in this field. Yet, there is a need for systematic study of simulation results and compilation of scientifically reliable predictive relations. Here we present Monte Carlo simulations of water inside carbon nanotubes with different radii. An equation of state which was derived on the basis of the extended Lennard-Jones (12,6,3) as the effective pair potential is chosen for the system of water inside the carbon nanotubes. The equation of state is modified to take the effects of anisotropic... 

The formation of atomic nanoclusters on suspended graphene sheets has been investigated by employing a molecular dynamics simulation at finite temperature. Our systematic study is based on temperature-dependent molecular dynamics simulations of some transition and alkali atoms on suspended graphene sheets. We find that the transition atoms aggregate and make various size nanoclusters distributed randomly on graphene surfaces. We also report that most alkali atoms make one atomic layer on graphene sheets. Interestingly, the potassium atoms almost deposit regularly on the surface at low temperature. We expect from this behavior that the electrical conductivity of a suspended graphene doped by... 

One of the most conventional and energy efficient methods to improve the engineering properties of concrete is the utilization of waste materials and by-products. Among agricultural wastes, rice husk ash (RHA) has exhibited the greatest potential to enhance the characteristics of cement mixtures. However, the investigations on the properties and performance of RHA are slim compared to its potential advantages and few systematic studies can be found in the literature regarding parameters influencing the chemo-physical and microstructural characteristics of RHA along with its performance in cement mixtures. In this study, the effect of retention time of rice husk is systematically... 

Here we analyze the effect of two relevant aspects related to cell preparation on quantum dot sensitized solar cells (QDSCs) performance: the architecture of the TiO 2 nanostructured electrode and the growth method of quantum dots (QD). Particular attention is given to the effect on the photovoltage, V oc, since this parameter conveys the main current limitation of QDSCs. We have analyzed electrodes directly sensitized with CdSe QDs grown by chemical bath deposition (CBD) and successive ionic layer adsorption and reaction (SILAR). We have carried out a systematic study comprising structural, optical, photophysical and photoelectrochemical characterization in order to correlate the material...