Search results for "Dynamic"
showing 10 items of 12329 documents
Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface
2016
At the water–air interface, the hydrogen-bond network of water molecules is interrupted, and accordingly, the structure and dynamics of the interfacial water molecules are altered considerably compared with the bulk. Such interfacial water molecules have been studied by surface-specific vibrational sum-frequency generation (SFG) spectroscopy probing high-frequency O–H stretch and H–O–H bending modes. In contrast, the low-frequency librational mode has been much less studied with SFG. Because this mode is sensitive to the hydrogen-bond connectivity, understanding the librational mode of the interfacial water is crucial for unveiling a microscopic view of the interfacial water. Here, we compu…
Energy landscapes of ligand-receptor couples probed by dynamic force spectroscopy.
2013
Playing a dominant role in many biochemical processes are the dynamic properties of molecular linkages; examples include cell adhesion, enzyme-catalyzed reactions, and molecular recognition by antibodies. Dynamic force spectroscopy, namely separating molecular bonds under external force ramps has rapidly become a powerful tool to study the rugged energy landscape of noncovalent ligand-receptor bonds. The picture shows a surface and tip-bound pair being pulled apart and the derived potential energy diagram.
Evidence for a surface self-cleaning sputtering mechanism in fast atom bombardment mass spectrometry
1985
Evidence for a surface self-cleaning sputtering mechanism in fast atom bombardment mass spectrometry involving significant sputtering from the bulk of the glycerol matrix has been obtained from (a) the time dependence of sample ion abundances and chemical noise for bioorganic compounds, (b) determinations of the sputtering volume in glycerol solution, and (c) studies of in situ chemical and biochemical reactions. The relevance of these results for optimal sample/matrix preparation in analytical applications is pointed out.
Simultaneous measurement of rotational and translational diffusion by forced Rayleigh scattering. Colloid spheres in suspension
1996
Abstract It is shown that the technique of forced Rayleigh scattering, traditionallyemployed to probe translational diffusion, can be employed to probe rotational diffusion as well. Thus with a single experiment both quantities are measured. The system under investigation is colloid spheres suspended in a glass-forming liquid. Furthermore, it is shown that the Stokes-Einstein and Debye-Stokes-Einstein relations for translational and rotational diffusion, respectively, are valid for spherical colloid particles in a supercooled liquid matrix in the vicinity of the glassy state.
Simple variable-volume injector for flow-injection systems
1990
Abstract A simple and versatile variable-volume injector is described for the introduction of samples in flow-injection systems. The device delivers precisely and reproducibly (usually r.s.d.
Predicting mass fluxes in the pervaporation process using Maxwell-Stefan diffusion coefficients
2018
Abstract In the past decades, it has been proven that pervaporation is an effective and energy-efficient membrane process for the separation of liquids that are difficult to separate in classical processes. The demand for new process applications has increased the need for mass transfer simulation methods, considering the interactions between the system components and the influence of process parameters on the permeation fluxes and at the same time requiring as few experiments as possible. The aim of the study was to find out whether the calculation of mass fluxes of multicomponent fluids based on the system of generalized Maxwell-Stefan equations (GMSE), using Maxwell-Stefan (M-S) diffusio…
Hydrodynamics of a co-current three-phase solid-bed reactor for foaming systems
2001
The objective of the present study was to evaluate the parameters, which characterize the pulsing flow of the gas and liquid through a bed, namely the frequency of pulsation, the velocity of the pulses and the pulse structure, for foaming systems. The paper presents the results of experiments aimed at determining the effect of the foaming power and the surface tension of liquid phase on the values of the measured parameters.
Substituent effect on the redox potential of substituted (aryl)(2-nitrobenzo[ b ]thiophen-3-yl)amines
2001
Abstract The electronic effect of some meta- or para-substituents on the reduction of the title compounds has been investigated. The reversible reduction potential values of these compounds have been evaluated by cyclic voltammetry at a mercury electrode in 0.1 M tetraethylammoniumtetrafluoroborate, dimethylsulfoxide solutions. The substituent effect depends on both its nature and its position. The reduction potential values of the derivatives studied have been correlated with the Hammett substituent constants.
Computational strategies for the design of new enzymatic functions
2015
In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, are used to illustrate different success achieved during the last years. Finally, a section is devoted to the particular case of designed metalloenzymes. As a general conclusion, the interplay between new and more sophisticated engineering protocols and computational methods, based on molecular dynamics simulations with Quantum Mechanics/Molecular Mechanics potentials and fully flexible models, seems to constitute the bed rock for present and future successful desig…
Molecular association and dynamics in n-pentanol and 2-methyl-2-butanol
1985
Static dielectric constant, viscosity, density, ultrasonic and dielectric relaxation measurements are reported for two pentanol isomers (n-pentanol and 2-methyl-2-butanol) in a wide range of temperatures. The results show a different extent of H-bonds self-association in relation to the molecular geometry of the alcohol. The activation energies obtained from dielectric and ultrasonic studies are compared with those obtained from viscous flow. Such a comparison, together with the analysis of all the dielectric and ultrasonic relaxation data, show that in n-pentanol a correlation between viscosity and ultrasonic relaxation exists, while dielectric relaxation is not correlated with the other t…