Results 271 to 280 of about 784,267 (315)

Quantum Dynamics in Water Clusters

2021
The ring-polymer instanton method is used to calculate tunneling pathways and hence tunneling splitting patterns of the water dimer, trimer, pentamer, and hexamer prism. We discuss recent developments to improve the efficiency of thismethod and present results utilizing the MB-pol potential-energy surface.
Cvitaš, Marko T., Richardson, Jeremy O.
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Modal dynamics of proteins in water

Journal of Computational Chemistry, 2000
We studied a dynamical model for the motion of the large scales of proteins in water. The model was obtained by projecting the (averaged) Newton equations onto some set of harmonic modes. We compared the statistics of the so-obtained trajectories with those obtained by standard techniques, and concluded that our dynamical model is able to fairly ...
Juan Elezgaray, Yves-Henri Sanejouand
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Dynamics of Capillary Drying in Water

Physical Review Letters, 2003
We use atomistic simulations to address the question when capillary evaporation of water confined in a hydrocarbonlike slit is kinetically viable. Activation barriers and absolute rates of evaporation are estimated using open ensemble Monte Carlo-umbrella sampling and molecular dynamics simulations.
Kevin, Leung, Alenka, Luzar, Dusan, Bratko   +2 more
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Water reorientation dynamics in colloidal water–oil emulsions

Physical Chemistry Chemical Physics, 2021
Polarization resolved pump–probe infrared spectroscopy of colloidal oil-in-water emulsions demonstrates that the total surface area of oil droplets is independent of the average droplet size, indicating that the oil droplets are strongly corrugated.
Eliane P. van Dam, Roland Gouzy, Eddie Pelan, Krassimir P. Velikov, Huib J. Bakker   +4 more
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Dynamic Heterogeneities in Supercooled Water

The Journal of Physical Chemistry B, 2004
We investigate dynamic heterogeneities in liquid water by performing molecular dynamics simulations of the SPC/E model. We find clusters of mobile molecules. We study the temperature and time dependence of the cluster size and find that clusters grow as temperature decreases and have a maximum size at the time scale corresponding to the escape of the ...
Giovambattista, N., Mazza, M., Buldyrev, S., Starr, F., Stanley, H.   +4 more
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Dynamics of Water Absorbed in Polyamides

Macromolecules, 2012
We investigate the dynamics of water absorbed in amorphous and semicrystalline aromatic polyamide copolymers. The combination of dielectric spectroscopy and quasi-elastic neutron scattering experiments allows us to characterize the water dynamics over a wide range of temperatures (dielectric spectroscopy) and at microscopic length scales (neutron ...
Laurati M., Sotta P., Long D. R., Fillot L. -A., Arbe A., Alegria A., Embs J. P., Unruh T., Schneider G. J., Colmenero J.   +9 more
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Dynamical states in liquid water

Journal of Molecular Liquids, 1993
Abstract In this paper we present a review of several investigations performed on H 2 O in normal and supercooled phase, by different light scattering techniques. The obtained results give indications of the growth of some extended structure at low temperature and in the supercooled liquid phase. Such phenomenon reflects in the behaviour of a “ slow ”
ALIOTTA F, MAISANO, Giacomo
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Dynamics of water on protein surfaces

Physica B: Condensed Matter, 1995
In this paper we present a study of the dynamical behavior of the water of hydration on myoglobin, performed by means of incoherent quasi-elastic neutron scattering. For the hydration level investigated: from h = 0.25 to h = 1.1, we were able to extract the Q dependence of the HWHM and of the EISF for the water fraction present in the system.
GIORDANO, Rita, TEIXEIRA J, WANDERLINGH, Ulderico   +2 more
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Probing water dynamics with OH−

Chemical Physics, 2007
Abstract Isotropic Raman spectra of aqueous solutions of LiOH, NaOH and KOH at concentrations ranging from high dilution to saturation have been measured and the frequency and width of the OH − stretching band have been analyzed. The dependence of the bandwidth on solute concentration suggests that the OH − vibration undergoes a transition from ...
Corridoni T., Sodo A., Bruni F., Ricci M. A., NARDONE, MICHELE   +4 more
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Phosphorus Dynamics in Lake Water

Science, 1973
An exchange mechanism exists in lake water between phosphate and plankton, but the excretion of an organic phosphorus compound by the plankton is also a significant process. It results in the extracellular formation of a colloidal substance, and most of the nonparticulate phosphorus in lake water is in this form.
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