Search results for "surface"
showing 10 items of 9345 documents
Phenylene motion in polycarbonate and polycarbonate/additive mixtures
1987
Pulsed deuteron NMR line shapes have been analysed to characterize type and time scale of the phenylene group motion in glassy bisphenol-A polycarbonate. The motional mechanism involvesπ-flips about theC1C4 axis augmented by small angle fulctuations about the same axis, reaching a rms amplitude of ±35‡ at 380 K. The distribution of correlation times for theπ-flips is heterogeneous in nature and can be described either by a log-Gaussian or an asymmetric distribution with a more rapid decay at high correlation times comparable to the Williams-Watts distribution. From both distributions essentailly the same mean activation energy of 37 kJ/mol is obtained, whereas the temperature dependent widt…
The F-pure threshold of quasi-homogeneous polynomials
2018
Abstract Inspired by the work of Bhatt and Singh [3] we compute the F-pure threshold of quasi-homogeneous polynomials. We first consider the case of a curve given by a quasi-homogeneous polynomial f in three variables x , y , z of degree equal to the degree of xyz and then we proceed with the general case of a Calabi–Yau hypersurface, i.e. a hypersurface given by a quasi-homogeneous polynomial f in n + 1 variables x 0 , … , x n of degree equal to the degree of x 0 ⋯ x n .
Observable Streaming Potential in Membranes
2003
Theories describing the electrokinetic processes in membranes usually involve nonobservable variables. One of these phenomena is the streaming potential, i.e., the electric potential generated by a pressure difference imposed across the membrane system. In this work the streaming potential is successfully described by using observable variables in the framework of thermodynamics of irreversible processes. The observable electric potential is the central quantity of the transport equations. The relaxation with time of this electric potential difference is well explained by the solute flux in these transport equations. The fluxes and forces defined in the formulation permit one to analyze the…
Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
2018
Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow us to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining th…
Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Force Fields
2014
Many well-established classical biomolecular force fields, fitted on the solvation properties of single ions, do not necessarily describe all the details of ion pairing accurately, especially for complex polyatomic ions. Depending on the target application, it might not be sufficient to reproduce the thermodynamics of ion pairing, but it may also be necessary to correctly capture structural details, such as the coordination mode. In this work, we analyzed how classical force fields can be optimized to yield a realistic description of these different aspects of ion pairing. Given the prominent role of the interactions of negatively charged amino-acid side chains and divalent cations in many …
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
2019
International audience; Adsorption and desorption steps are key for active catalysts and rely on a subtle balance between enthalpic and entropic terms. While the enthalpic term is becoming ever more accurate through density functional development, the entropic term remains underrated and its precise determination a great challenge. In this work, we have performed extensive first principles thermodynamic integration (TI) simulations for the 1 adsorption of small (e.g., CO) to larger (e.g., phenol) molecules at metallic surfaces and compared their adsorption free energies to the values obtained by vertical, static statistical mechanics approximations to thermal corrections invoking three diff…
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
2018
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any tempera…
Dip Phenomenon in High-Curved Turbulent Flows and Application of Entropy Theory
2018
The estimation of velocity profile in turbulent open channels is a difficult task due to the significant effects of the secondary flow. The present paper investigates the mechanism of the velocity-dip phenomenon, whereby the location of the maximum velocity appears to be below the free surface. Previous studies conducted in straight channels relate the mechanism of the velocity-dip phenomenon to secondary flow induced by anisotropy of turbulence. This work focuses on high-curved channels where the secondary motion, which is also induced by the channel’s curvature, evolves along the bend. The width-to-depth ratio, B/h, is one of the most important parameters that are affecting the secondary …
Modulation of retention and selectivity in oil-in-water microemulsion liquid chromatography: A review
2019
Microemulsions (MEs) are stable, isotropically clear solutions consisting of an oil and water stabilized by a surfactant and a co-surfactant. Oil-in-water microemuslion liquid chromatography (MELC) is a relatively new chromatographic mode, which uses an O/W ME as mobile phase. Retention, selectivity and efficiency can be modified by changing the concentration of the ME components and the ratio between the aqueous and oil phases. This work makes a critical survey on the information found in the literature about the mobile phase compositions that lead to the creation of successful O/W ME mobile phases, as well as the effect of pH for ionizable compounds and temperature. The viability of perfo…
Layer-Wise Discontinuous Galerkin Methods for Piezoelectric Laminates
2020
In this work, a novel high-order formulation for multilayered piezoelectric plates based on the combination of variable-order interior penalty discontinuous Galerkin methods and general layer-wise plate theories is presented, implemented and tested. The key feature of the formulation is the possibility to tune the order of the basis functions in both the in-plane approximation and the through-the-thickness expansion of the primary variables, namely displacements and electric potential. The results obtained from the application to the considered test cases show accuracy and robustness, thus confirming the developed technique as a supplementary computational tool for the analysis and design o…