Molecular Simulations Of Nanostructured Organic Solar Cell And Properties Of DNA A Carbon Nanotube

Although it is convenient to use coal, petroleum and gas to stay level with demand of energy, they are growing too slowly to catch up with the speed of application. One day these energy resources have to face the danger of exhaustion because of their small reserves. Thus it becomes an urgent problem for us to seek for the application of renewable energy. Nuclear power source is a kind of renewable energy, but its waste removal and security problems have not been solved completely. Our sun which has been always working for five billion years continually can provide us constant supply of energy, however most of it have not been used to its advantage by us. Solar cell is one of the power storage devices. Organic solar cells which hold out the possibility of significantly lower production costs are a potentially useful source of renewable energy. However the power conversion efficiencies of these cells are still limited. One of the limiting factors of the organic solar cells is its internal structure. A dynamical Monte Carlo model is presented in the paper to simulate the processes underlying the conversion of light to electrical power in an organic solar cell. It is found that the internal quantum efficiency is sensitive to the scale of phase separation in the morphology and there is a maximum value when the scale of phase separation is in a moderate state.Nanotechnology is rapidly becoming the hot topic that people focus on specially, because when substances are reduced to the nanoscale, their behaviors can sometimes contradict common sense by behaving erratically. Carbon nanotubes are molecular-scale tubes with outstanding properties. They have remarkable electronic properties and are one of the stiffest and strongest fibers. It is particularly intriguing to combine nanoscale structures deriving from solids such as carbon nanotube with biologically important structures, such as DNA, since it opens a novel door to bio and nanotechnology applications. In these paper a molecular dynamic simulation of DNA placed in a carbon nanotube with different electric field strengths are presented to investigate the interaction mechanism between particles in the system.A Monte Carlo simulation of 30-nm chromatin fiber is presented here. The fiber is placed in the space between two parallel infinite planes separated by a distance of 30nm to study the effect of the strength parameter of Zewdie potential on the configuration of chromatin fiber. The linking DNA of chromatin fibers is approximated by a chain of segments with the potentials of elastic interactions including harmonic stretching, bending, and torsion potentials. The electrostatic repulsion between the DNA segments is described by Debye-Huckel electrostatics. Zewdie potential for spherocylinder-shaped nucleosomes is used here to approximate the potential describing the attractive as well as repulsive contributions of internucleosomal interaction. The classical Metropolis Monte Carlo algorithm is used to generate randomly a statistically relevant set of representative configurations of the system at temperature T. The pivot move and the rotation move are used in the simulation as a trial move for nucleosome of chromatin fiber. The results show that the influence of the strength parameter on chromatin fiber is weakened due to the existence of the two planes. The results also show that chromatin fiber can be stretched in the space between two parallel infinite planes. Furthermore, changing the strength parameter from 0.25kT to 2kT can increase the bending potential and the Zewdie potential significantly, and the electrostatic energy a little, whereas it hardly affected the stretching potential or the torsion potential. Finally the diameter and mass density of chromatin fiber obtained from the simulation is consistent with the simulation data of others.