the hydration of biomolecules is vitally important in molecular biology, so in this paper thesolvation energy and radial distribution function of dna bases have been calculated by themonte carlo simulation.the geometries of isolated adenine, guanine, cytosine, and thyminehave been optimized using 6-31+g(d,p) basis function sets. these geometries then will be used inthe monte carlo calculation o...

In this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (C24H12) and its Si substituted forms, C24H12, C24-nSinH12 (n= 4-24), have been investigated at 298 K and 0.1 MPa (standard situation) using (N,V,T) Monte Carlo simulation by Lennard-Jones (LJ) 12-6 potential. The results show that the increase of number of silicon substitution doesn’t have any eff...

In this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (C24H12) and its Si substituted forms, C24H12, C24-nSinH12 (n= 4-24), have been investigated at 298 K and 0.1 MPa (standard situation) using (N,V,T) Monte Carlo simulation by Lennard-Jones (LJ) 12-6 potential. The results show that the increase of number of silicon substitution doesn’t have any eff...

in this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (c24h12) and its si substituted forms, c24h12, c24-nsinh12 (n= 4-24), have been investigated at 298 k and 0.1 mpa (standard situation) using (n,v,t) monte carlo simulation by lennard-jones (lj) 12-6 potential. the results show that the increase of number of silicon substitution doesn’t have any eff...