The dipolar correlation factor, the electrostatic field, the dipole moment, and the Coulombic interaction energy of water molecules in clathrate hydrates

1981 ◽  
Vol 74 (2) ◽  
pp. 1326-1336 ◽  
Author(s):  
G. P. Johari
Keyword(s):  
Dipole Moment ◽  
Interaction Energy ◽  
Electrostatic Field ◽  
Correlation Factor ◽  
Clathrate Hydrates ◽  
Water Molecules ◽  
Coulombic Interaction

scholarly journals The Interaction Energy of an Isolated Monovalent Ion

1968 ◽  
Vol 21 (5) ◽  
pp. 597 ◽  
Author(s):  
DK Ross
Keyword(s):  
Dipole Moment ◽  
Aqueous Medium ◽  
Interaction Energy ◽  
Dipole Moments ◽  
Hydration Shell ◽  
Water Molecules ◽  
Li Ion ◽  
Monovalent Ion ◽  
First Hydration Shell

The interaction energy of a monovalent ion in an aqueous medium at 25�C is determined. It is also found that the water molecules in the first hydration shell of the ion have a mean dipole moment far in excess of their permanent dipole moments. Thus, for example, the increase in the dipole moment of the attached water molecules. due to the presence of an ion is about 60% for the small four-coordinated Li+ ion and about 30% for the larger four-coordinated 1- ion. Calculations are also carried out on the assumption that the ions are six coordinated.

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Interaction Energy ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Water Interface ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Phosphorus Adsorption ◽  
Covalent Bonds ◽  
Binding Mechanisms

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.

scholarly journals The structure of surface films. Part XVI.—Surface potential measurements on fatty acids on dilute hydrochloric acid

1932 ◽  
Vol 138 (835) ◽  
pp. 411-430 ◽  
Keyword(s):  
Fatty Acids ◽  
Dipole Moment ◽  
Dilute Hydrochloric Acid ◽  
Vertical Component ◽  
Water Molecules ◽  
Surface Films ◽  
Pressure Measurements ◽  
Contact Potential ◽  
Surface Potential Measurements ◽  
Air Liquid Interface

Guyot, Frumkin, and Schulman and Rideal have shown that it is possible, by means of an air electrode covered with a small amount of a radioactive deposit, which ionises the air in its neighbourhood, to measure changes in the contact potential at an air-liquid interface caused by spreading a film over the surface. It is now clear that this change in contact potential is caused by the dipoles of the film molecules, the magnitude of the change in potential depending on the vertical component of the dipole moment of the molecules in the film, and on the extent to which the water molecules and the ions in the solution are re-arranged near the surface under the influence of these dipoles. In combination with surface pressure measurements, which have already given a great deal of information as to the orientation of the molecules in the surface, and their shapes, sizes, and adhesive fields of force, this method, which indicates the orientation of the dipoles of the film molecules to the surface, is a valuable addition to our methods of investigating the structure of surface films.

Effects of dipole polarization of water molecules on ice formation under an electrostatic field

Cryobiology ◽  
2008 ◽  
Vol 56 (1) ◽  
pp. 93-99 ◽  
Author(s):  
Sun Wei ◽  
Xu Xiaobin ◽  
Zhang Hong ◽  
Xu Chuanxiang
Keyword(s):  
Electrostatic Field ◽  
Ice Formation ◽  
Water Molecules ◽  
Dipole Polarization

Dipole moment of water molecules in narrow pores

2005 ◽  
Vol 169 (1-3) ◽  
pp. 36-39 ◽  
Author(s):  
Christoph Dellago ◽  
Mor M. Naor
Keyword(s):  
Dipole Moment ◽  
Water Molecules

The infra-red spectra of talc, saponite, and hectorite

1958 ◽  
Vol 31 (241) ◽  
pp. 829-845 ◽  
Author(s):  
V. C. Farmer
Keyword(s):  
Hydrogen Bond ◽  
Dipole Moment ◽  
Absorption Spectra ◽  
Water Molecules ◽  
Weak Hydrogen Bond ◽  
Interlayer Water ◽  
Spectral Changes ◽  
Infra Red ◽  
Theoretical Predictions ◽  
Stretching Vibrations

SummaryThe absorption spectra of talc, saponite, and hectorite between 4000 and 400 cm. −1 are closely related, although the bands of the smectites are more diffuse as a result of isomorphous substitutions in the tale structure. Using oriented specimens, vibrations in which the change of dipole moment is perpendicular to the sheets of the minerals are identified, and the results compared with theoretical predictions. Three bands arising from the stretching vibrations of interlayer water molecules in the smectites are distinguished, one of which corresponds to a very weak hydrogen bond. Spectral changes arising from vigorous grinding are discussed.

Molecular Interactions in Particular Van der Waals Nanoclusters

2017 ◽  
Vol 72 (1) ◽  
pp. 17-23
Author(s):  
Hartmut Jungclas ◽  
Viacheslav V. Komarov ◽  
Anna M. Popova ◽  
Lothar Schmidt
Keyword(s):  
Dipole Moment ◽  
Numerical Calculation ◽  
Molecular Interactions ◽  
Electrostatic Field ◽  
Van Der Waals ◽  
Interaction Energies ◽  
Hydrocarbon Molecule ◽  
Repulsive Forces ◽  
Intermolecular Distances ◽  
Analytical Expressions

AbstractA method is presented to analyse the interaction energies in a nanocluster, which is consisting of three neutral molecules bound by non-covalent long range Van der Waals forces. One of the molecules (M0) in the nanocluster has a permanent dipole moment, whereas the two other molecules (M1 and M2) are non-polar. Analytical expressions are obtained for the numerical calculation of the dispersion and induction energies of the molecules in the considered nanocluster. The repulsive forces at short intermolecular distances are taken into account by introduction of damping functions. Dispersion and induction energies are calculated for a nanocluster with a definite geometry, in which the polar molecule M0 is a linear hydrocarbon molecule C5H10 and M1 and M2 are pyrene molecules. The calculations are done for fixed distances between the two pyrene molecules. The results show that the induction energies in the considered three-molecular nanocluster are comparable with the dispersion energies. Furthermore, the sum of induction energies in the substructure (M0, M1) of the considered nanocluster is much higher than the sum of induction energies in a two-molecular nanocluster with similar molecules (M0, M1) because of the absence of an electrostatic field in the latter case. This effect can be explained by the essential intermolecular induction in the three-molecular nanocluster.

Sign in / Sign up

Export Citation Format

Share Document