Applications of Molecular Dynamics Techniques and Spectroscopic Theories to Aqueous Interfaces (original) (raw)
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Spectroscopy and modeling of aqueous interfaces
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The development of deep-UV second-harmonic generation spectroscopy (SHG) for measuring the strong charge transfer to solvent (CTTS) transitions characteristic of all stable aqueous anions has provided a powerful new probe of water interfaces. By employing suitable models, quantitative thermodynamic results have been obtained for a number of fundamental electrolytes, which are generally in good agreement with theoretical calculations. Details of the experiments and models are described and salient results supporting a novel mechanism for the selective adsorption of ions to the air/water interface are reviewed.
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We propose a site-site generalization of the Lovett-Mow-Buff-Wertheim integro-differential equation for the one-particle density distributions to polyatomic fluids. The method provides microscopic description of liquid interfaces of molecular fluids and solutions. It uses the inhomogeneous site-site direct correlation function of molecular fluid consistently constructed by nonlinear interpolation between the homogeneous ones. The site-site correlations of the coexisting bulk phases are obtained from the reference interaction site model (RISM) integral equation with our closure approximation. For illustration, we calculated the structure of the planar liquid-vapor as well as liquid-liquid interfaces of n-hexane and methanol at ambient conditions.
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First, I want to give thanks to my Lord and Savior Jesus Christ who is the head of my life for without him I would not be here today. I give thanks to my mom, Pamela Bramlett who has continuously loved, supported, and encouraged me throughout this journey. I give flowers on this side of the river Jordan to my brother-from-another-mother, Monquez Ford, whose presence in my life has helped me to weather the storms and rains. I also give flowers to my dearests Gabrielle Anderson and Antonia Jetts, both of whom have given me great solace during a time of sorrow. I am thankful for the support I have received from my family as a whole, but a special shoutout to my extended family members, my great aunt and uncle Barbara Gibbs and Nathaniel Gibbs. They welcomed me into their family (much love to my brothers/cousins Brandon and Tedric Gibbs). They gave me a safe haven that felt just like home (Memphis, TN) and they showed me what it is like to love unconditionally. I give special thanks to Dr.
Due to the importance of the hydrophobic interaction in protein folding, we decided to study the effect of pressure and temperature on the phase transitions of non-polar solutes in water, and thereby their solubility, using molecular dynamics simulations. The main results are: (1) within a certain range, temperature induces the aggregation of Lennard-Jones particles in water; and (2) pressure induces disaggregation of the formed clusters. From the simulated data, a non-monotonic coexistence curve for the binary system was obtained, from which a critical point of T c = 383 ± 9 K and p c = 937 ± 11 bar was determined. The results are in accordance with previous experimental evidence involving transitions of hydrocarbons in water mixtures, and protein unfolding.
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Surface tension, ␥, strongly affects interfacial properties in fluids. The degree to which polarizability affects ␥ in water is thus far not well established. To address this situation, we carry out molecular dynamics simulations to study the interfacial forces acting on a slab of liquid water surrounded by vacuum using the Gaussian charge polarizable ͑GCP͒ model at 298.15 K. The GCP model incorporates both a fixed dipole due to Gaussian distributed charges and a polarizable dipole. We find a well-defined bulklike region forms with a width of Ϸ31 Å. The average density of the bulklike region agrees with the experimental value of 0.997 g / cm 3 . However, we find that the orientation of the molecules in the bulklike region is strongly influenced by the interfaces, even at a distance five molecular diameters from the interface. Specifically, the orientations of both the permanent and induced dipoles show a preferred orientation parallel to the interface. Near the interface, the prefer...
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