Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 1. The Stability

Галашев, А. Е.; Rakhmanova, O. R.; Chukanov, V. N.

doi:10.1007/s10595-005-0092-6

Cited by 6 publications

(5 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The spectrum of individual vibrations of centers of molecular mass in clusters for system I has a maximum at ω = 0 and an inflection point at ω = = 364 cm -1 . At the found frequency ω rot (= 36 cm -1 ), the molecular rotational spectrum in clusters exhibits an intensity that is almost four times that of translational spectrum [25]; therefore, the motion of rotational type at a frequency of 36 cm -1 may be taken to be the main anharmonic contribution. Then the minimal values of frequency of expected phonons …”

Section: Analysis Of Absorption Spectra Of Cluster Systemsmentioning

confidence: 87%

A computer study of the absorption of infrared radiation by systems of molecular clusters

et al. 2006

Self Cite

View full text Add to dashboard Cite

The method of molecular dynamics is used to investigate the process of absorption of N 2 O and CH 4 molecules by water clusters and to determine the frequency spectra of permittivity for systems consisting of clusters mixed in different ratios, namely, (. IR-radiation absorption spectra for these systems are calculated and analyzed; the radiation power scattered by these systems and the tangent of dielectric loss angle are determined. The inclusion of anharmonicity of phonon oscillation makes it possible to explain the origin of characteristic frequencies appearing in IR spectra of mixtures of cluster systems. The capture of molecules of greenhouse gases by an ultradisperse aqueous medium affects the ability of this medium to absorb terrestrial radiation, i.e., reduces the greenhouse effect.

show abstract

Section: Analysis Of Absorption Spectra Of Cluster Systemsmentioning

confidence: 87%

A computer study of the absorption of infrared radiation by systems of molecular clusters

et al. 2006

Self Cite

View full text Add to dashboard Cite

show abstract

“…It was shown [11] that, among (CO 2 ) i (H 2 O) 10 clusters, stable formations are the aggregates with one or two CO 2 molecules. Features of thermodynamic stability are brought back to such clusters at i > 9; however, the stability with respect to electric perturbations sharply decreases in this case.…”

Section: The Modified Methods Of Statistical Geometrymentioning

confidence: 99%

“…The dynamics of a system arises from the motion of molecules caused by relatively simple interactions. Intermolecular interaction potential, geometric parameters of water molecule, the integration procedure for the equations of motion, and the procedure for molecular-dynamic calculations were identical to corresponding characteristics and procedures used in [11].…”

Section: Introductionmentioning

confidence: 99%

Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 2. The Microstructure

2005

Self Cite

View full text Add to dashboard Cite

The simulation of the absorption of CO 2 molecules by the (H 2 O) 10 cluster is performed by the molecular dynamics method using the modified TIP4P model of water. The detailed structure of (CO 2 ) i (H 2 O) 10 clusters ( 0 ≤ i ≤ 11 ) is analyzed by the statistic geometry method based on the construction of the Voronoi polyhedra. The obtained distributions of the geometric elements of polyhedra indicate the significant changes in the structure of a cluster after the absorption of one CO 2 molecule. Only polyhedra characterizing the structure of unstable water clusters that absorbed six or seven CO 2 molecules demonstrate a nonsphericity close to the ideal tetrahedron. Linear CO 2 molecule tends to be oriented in a cluster so that the average angle formed by this molecule and permanent dipole moments of water molecules would be equal to about 30 ° .

show abstract

“…This made possible the correction of permanent dipole moment of water molecule to a value of 1.848 D which corresponds to the experimentally obtained value of this quantity in the gas phase. The dynamics of system of molecules were realized with water-water intermolecular interaction potential [9] and with description of oxygen-oxygen and oxygen-water interaction in the form of the sum of repulsion and dispersion contributions [10], where the parameters a i , b i , and c i of the potential describing these interactions were borrowed from [11]. Strict flexible models of water cannot be purely classical; they must include quantum degrees of freedom into consideration [12].…”

Section: Computational Modelmentioning

confidence: 99%

Numerical simulation of IR absorption, reflection, and scattering in dispersed water-oxygen media

Novruzova

Галашев

2008

High Temp

Self Cite

View full text Add to dashboard Cite

The method of molecular dynamics along with the flexible model of molecules are used to study the spectral characteristics of systems of clusters of (H 2 O) n , (O 2 ) m (H 2 O) n , and (O) i (H 2 O) n , m ≤ 2, i ≤ 4, 10 ≤ n ≤ 50 . It is demonstrated that the integral intensity of absorption of IR radiation decays after water clusters adsorb oxygen. In addition, the adsorption of oxygen causes a significant decrease in the reflection coefficient R of monochromatic IR radiation. In so doing, the R ( ω ) spectrum splits into bands and exhibits seven peaks in the frequency region of 0 ≤ ω ≤ 3500 cm -1 . The dissociation of oxygen molecules captured by clusters makes the peaks of R ( ω ) spectrum more resolved. The attachment of molecular oxygen by clusters leads to decay of the power of their IR radiation, while the capture of atomic oxygen, on the contrary, is accompanied by an increase in the rate of dissipation of energy accumulated by water aggregates. PACS numbers: 33.20Ea; 36.40 Vz

show abstract

Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 1. The Stability

Cited by 6 publications

References 16 publications

A computer study of the absorption of infrared radiation by systems of molecular clusters

A computer study of the absorption of infrared radiation by systems of molecular clusters

Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 2. The Microstructure

Numerical simulation of IR absorption, reflection, and scattering in dispersed water-oxygen media

Contact Info

Product

Resources

About