Molecules in liquids

Huntress WT 1970 The study of anisotropic rotation of molecules in liquids by NMR quadrupolar relaxation Adv. Magn. Reson. 4 1-37... 

Seilmeier A and Kaiser W 1988 Ultrashort intramolecular and intennolecular vibrational energy transfer of polyatomic molecules in liquids Ultrashort Laser Pulses and Applications (Topics in Applied Physics 60) ed W Kaiser (Berlin Springer) pp 279-315... 

Elarris C B, Smith D E and Russell D J 1990 Vibrational relaxation of diatomic molecules in liquids Chem. Rev. 90 481-8... 

Onsager L 1936. Electric Moments of Molecules in Liquids. Journal of the American Chemical Society 58 1486-1493. 

W. M. Deen. Hindered transport of large molecules in liquid filled pores. AIChE J SSAAm, 1987. 

Models for description of liquids should provide us with an understanding of the dynamic behavior of the molecules, and thus of the routes of chemical reactions in the liquids. While it is often relatively easy to describe the molecular structure and dynamics of the gaseous or the solid state, this is not true for the liquid state. Molecules in liquids can perform vibrations, rotations, and translations. A successful model often used for the description of molecular rotational processes in liquids is the rotational diffusion model, in which it is assumed that the molecules rotate by small angular steps about the molecular rotation axes. One quantity to describe the rotational speed of molecules is the reorientational correlation time T, which is a measure for the average time elapsed when a molecule has rotated through an angle of the order of 1 radian, or approximately 60°. It is indirectly proportional to the velocity of rotational motion. 

Orlova N. D., Pozdniakova L. A. Profiles of infrared absorption bands and rotational motion of molecules in liquids. Quantum rotation of hydrogen-chloride molecules, Opt. Spectr. 35, 624-7 (1973). [Optika i Spectr. 35, 1074-7 (1973)]. 

Robert R., Galatry L. Infrared absorption of diatomic molecules in liquid solutions, J. Chem. Phys., 55, 2347-59 (1971). 

Kluk E., Monkos K., Pasterny K., Zerda T. A means to obtain angular velocity correlation functions from angular position correlation functions of molecules in liquid. Part I. General discussion and its application to linear and spherical top molecules, Acta Physica Polonica A 56, 109-16 (1979). 

Knaap E. W. Vibrational dephasing of diatomic molecules in liquids role of anharmonicity of the diatom, Chem. Phys. Lett. 58, 221-4 (1978). 

Laubereau A., Fisher S. F., Spanner K., Kaiser W. Vibrational population lifetimes of polyatomic molecules in liquids. Chem. Phys. 31, 335-44 (1978). 

Eagles T. E., McClung R. E. D. Rotational diffusion of spherical top molecules in liquids and gases. IV. Semiclassical theory and applications to the v3 and v4 band shapes of methane in high pressure gas mixtures, J. Chem. Phys. 61, 4070-82 (1974). 

An enormous literature has been produced in recent decades in the field of molecular aggregation of amphiphilic molecules in liquid systems, emphasizing the extremely wide variety of accessible structures and dynamics. Among these molecular aggregates, in this chapter our attention will be restricted to those formed by some amphiphilic molecules (surfactants) in apolar solvents called reversed micelles [1]. 

Deen, WM, Hindered Transport of Large Molecules in Liquid-Filled Pores, AIChE Journal 33, 1409, 1987. 

B. J. Schwartz, J. C. King, J. Z. Zhang, and C. B. Harris, Direct femtosecond measurements of single collision dominated geminate recombination times of small molecules in liquids. Chem. Phys. Lett. 203(5-6), 503-508 (1993). 

Wet towels hung on a clothesline eventually dry, because the continual motion of molecules in liquid water allows some molecules to escape from the liquid phase (Figure 2-9aV A wet towel left in a closed washing machine, however, stays wet for a long time. This is because water molecules that escape from the surface of the towel remain within the washing chamber (Figure 2-9b). The number of water molecules in the gas phase increases, and the towel recaptures some of these molecules when they collide with its surface. The system soon reaches a condition of dynamic equilibrium in which, for every water molecule that leaves the surface of the towel, one water molecule returns from the gas phase to the towel (Figure 2-9cV Under these conditions, the towel remains wet indefinitely. 

Tunon et al.194 studied the water molecule in liquid water. The sample of conformations by the microscopic environment (water in this case) was obtained using Monte Carlo technique. The energy was calculated as in the approach of Stanton et al.189 i.e., using Eqs. 4.25 and 4.26. The solvent induced increase of the dipole moment amounted to 0.61 Debye in line with the results by Wei and Salahub and close to the experimental value of 0.75 Debye. The solvation enthalpy amounted —12.6 kcal/mol, while the value calculated by Salahub and Wei and the experimental ones were —10.4 kcal/mol and —9.9 kcal/mol, respectively. 

Tunon, I., M. T. C. Martins-Costa, C. Millot, M. F. Ruiz-Lopez, and J. L. Rivail. 1996. A Coupled Density Functional-Molecular Mechanics MonteCarlo Simulation Method The Water Molecule in Liquid Water. J. Comp. Chem. 17, 19. 

In later measurements, Tewari and Freeman (1968,1969) measured the ion mobilities from drift-time measurement and obtained k/u values from the current decay following a pulse of X-rays of 1 ms duration. The purpose was to find the dependence of Gfl on molecular structure. It was found that Gf. increased with the sphericity of the molecule. In liquid argon Gf. 5 was measured, which indicated that all ionized electrons in argon are free. However, this... 

Each H20 molecule in liquid water undergoes at least one interaction with another molecule of H20 (sometimes two). Nevertheless, the interactions are not particularly strong - perhaps as much as 20 kJ mol-1. 

Jansen, G., Colonna, F. and Angyan, J. G. Mixed quantum-classical calculations on the water molecule in liquid phase Influence of a polarizable environment on electronic properties, Int.J. Quantum Chem, in press (1995),... 

The number of hydrogen bonds per molecule in liquid water depends on the balance between the favorable energetic aspect of optimal hydrogen bonding and the unfavorable entropy considerations resulting from restrictions in water molecule location (Wallqvist and Mountain, 1999). 

Within the mixed quantum/classical approach, at each time step in a classical molecular dynamics simulation (that is, for each configuration of the bath coordinates), for each chromophore one needs the transition frequency and the transition dipole or polarizability, and if there are multiple chromophores, one needs the coupling frequencies between each pair. For water a number of different possible approaches have been used to obtain these quantities in this section we begin with brief discussions of each approach to determine transition frequencies. For definiteness we consider the case of a single OH stretch chromophore on an HOD molecule in liquid D2O. 

Fluorescence is a well-observed phenomenon characteristic of many materials and the different forms of their aggregation. Meantime the vast majority of studies on fluorescence have been on small organic molecules in liquid solutions. Parameters of their emission (intensity, lifetime, anisotropy, and positions of excitation and emission spectra) were found to be extremely sensitive to intermolecular interactions [1], which justifies their extensive application in various sensing technologies... 

---