Molecular-dynamic modeling of the spectral characteristics of the ozone-water cluster system

Modeling the interaction of nitrate anions with ozone and atmospheric moisture

“…In the model, each molecule can be considered as a polarizable point dipole situated in the center of mass of the molecule. [4][5][6][7][8][9][10][11][12] The Gear fourth-order method is employed to integrate the equations of motion of centers of mass of molecules. [26] The analytical solution of motion equations for molecular rotation is accomplished by using the Rodrigues-Hamilton parameters; [27] and the integration scheme of motion equations considering rotations corresponds to the approach proposed by Sonnenschein.…”

“…Absorptions of ozone, oxygen, methane, and chlorine and bromine ions by atmospheric moisture are investigated in the molecular dynamics model. [4][5][6][7][8][9][10][11][12] There are no data on how the presence of NO − 3 ions can change ozone absorption by water clusters or how nitrate ions influence the physical properties of the absorbing disperse water medium.…”

Temperature changes of the optical properties of (SiO2) n , (GaAs) m , and (SiO2) n (GaAs) m nanoparticles: Computer experiment

“…The calculation of the dielectric properties of the nanoparticles of silicon dioxide and gallium arsenide and the four component particles based on them dif fers from the calculation of the corresponding charac teristics of oxygen and ozone containing water clus ters in the presence of the ions and [14][15][16][17]. The water or ozone (oxygen) molecule invariant in composition acts as a base unit for the water sys NO tems.…”

Fluctuation statistical theory of nucleation in water vapors at near-critical temperatures

“…and its configuration part = moreover, the functional dependence k(n) is given by the condition ≤ n ≤ The Gibbs energy in the reference points is calculated as (11) and its configuration part is given as = * . The equilibrium work of the cluster formation from vapor at the pressure p is determined as (12) In parallel with the calculation of the free energy (the Gibbs energy), we calculate the internal energy Since during the calculations in the finite sam plings the value is the difference between two close fluctuating quantities, its relative statistical error with increasing sizes of the system grows as Thus, calculation in such a way at n > 10 3 is practically impossible.…”

“…The sharp growth of the radius of the intermolecular correlation near the criti cal point leads to an increase in the sizes of the density fluctuations. The nuclei of the condensed phase in these states should be considered as the fluctuation formations of indefinite shape, i.e., molecular clusters [5][6][7][8][9][10][11].…”