Molecular dynamics simulations of interfacial

M. R. Philpott, J. N. Glosli. Molecular dynamics simulation of interfacial electrochemical processes electric double layer screening. In G. Jerkiewicz, M. P. Soriaga, K. Uosaki, A. Wieckowski, eds. Solid Liquid Electrochemical Interfaces, Vol. 656 of ACS Symposium Series. Washington ACS, 1997, Chap. 2, pp. 13-30. 

P. Ahlstrom, O. Teleman, and B. Jonsson, Molecular dynamics simulation of interfacial... 

J. W. Halley and J. Hautmann, Phys. Rev. B 38 11704 (1988). First molecular dynamic simulation of interfacial electron transfer. 

Chang, R.-F.C., Skipper, N.T., and Sposito, G., Monte Carlo and molecular dynamics simulations of interfacial structure in hthium-montmorillonite hydrates., Langmuir, 13, 2074, 1997. 

P. Ahlstrom, O. Teleman, and B. jonsson,/. Am. Chem. Soc., 110, 4198 (1988). Molecular Dynamics Simulation of Interfacial Water Structure and Dynamics in a Paravalbumin Solution. 

H. Watarai, M. Gotoh, and N. Gotoh, Interfacial mechanism in the extraction kinetics of Ni(II) with 2-(5-bromo-2-pyridylazo)-5-diethylaminophenol and molecular dynamics simulation of interfacial reactivity of the ligand, Bull. Chem. Soc. Jpn., 70, 957-964 (1997). 

H. Watarai and Y. Onoe, Molecular dynamics simulation of interfacial adsorption of 2-hydroxy oxime at heptane/water interface, Solv. Extr. Ion Exch., 19(1), 155-166 (2001). 

Molecular Dynamics Simulation of Interfacial Electrochemical Processes Electric Double Layer Screening... 

Monte Carlo and Molecular Dynamics simulations of water near hydrophobic surfaces have yielded a wealth of information about the structure, thermodynamics and transport properties of interfacial water. In particular, they have demonstrated the presence of molecular layering and density oscillations which extend many Angstroms away from the surfaces. These oscillations have recently been verified experimentally. Ordered dipolar orientations and reduced dipole relaxation times are observed in most of the simulations, indicating that interfacial water is not a uniform dielectric continuum. Reduced dipole relaxation times near the surfaces indicate that interfacial water experiences hindered rotation. The majority of simulation results indicate that water near hydrophobic surfaces exhibits fewer hydrogen bonds than water near the midplane. 

In an attempt to find a better way of considering the interfacial region, molecular dynamics simulations of different helices were performed in phospholipid environ-... 

The complex formation proceeded almost completely at the interface. The rate constant of k=5.3xl02M 1 s 1 was determined by a stopped-flow spectrometry in the region where the formation rate was independent of pH. The conditional interfacial rate constants represented by k[ = k k2 [HL] / (k2 + k i[H + ]) were larger in the heptane-water interface than the toluene-water interface, regardless of metal ions. The molecular dynamics simulation of the adsorptivities of 5-Br-PADAP in heptane-water and toluene-water interfaces suggested that 5-Br-PADAP could be absorbed at the interfacial region more closely to the aqueous phase, but 5-Br-PADAP in the toluene-water... 

Knipping et al. (2000) used a box model to simulate the experiment of Oum et al. (1998a) and concluded that conventional chemical and physical processes do not explain the experimental observations. Molecular dynamics simulations of NaCl solutions showed that CP anions are segregated to the surface, facilitating surface reactions involving chloride. They suggested that reactions on the particle surface would be responsible for the release of CI2. According to their box model, the contribution of the interfacial mechanism is 40% of the total chlorine release at a pH of 4 its relative importance increases for less acidic particles (see Section 4.02.4.1 for a discussion of sea salt pH). 

I. Benjamin, Molecular dynamics simulations in interfacial electrochemistry, in Modem Aspects of Electrochemistry, eds. J. O. M. Bockris, B. E. Conway, and R. E. White (Plenum Press, New York, 1997), pp. 115. 

Uranyl Extraction by TBP from a Nitric Aqueous Solution to SC-CO2 Molecular Dynamics Simulations of Phase Demixing and Interfacial... 

Diao, et al.. Molecular dynamics simulations of carbon nanotube/silicon interfacial thermal conductance. J. Chem. Phys. 2008,128. 

Adamson AW (1990) Physical chemistry of surfaces, 5th ed. Wiley, New York, p 101 ff Alejandro 1, Tddesley DJ, Chapela GA (1995) Molecular dynamics simulation of the orthobaric densities and surface tension of water. J Chem Phys 102 4574—4583 Allen HC, Gregson DE, Richmond DL (1999) Molecular structure and adsorption of dimethyl sulfoxide at the surface of aqueous solutions. J Phys Chem B 103 660-666 Aveyard R, Saleem SM (1976) Interfacial tensions at alkane-aqueous electrolyte interfaces. J Chem Soc, Faraday Trans 1(72) 1609-1617... 

Figure 5 Images of core, interfacial, and aqueous regions of ionic micelles, (a) It shows a classical micelle cartoon that represents the dynamic nature of the course and interface, but may over emphasize the minimization of water-hydrocarbon contact, (b and c) The results of united-atom (thin lines) and all-atom (thick lines) molecular dynamic simulations of decyltrimethylanunonium bromide, DeTABr containing 29 or 30 surfactants. COM = center of mass. (Structure 5(a) Reproduced from Ref. 71. American Chemical Society, 1991. Structures 5(b) and 5(c) Reproduced from Ref. 72. American Chemical Society, 2008.)...

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