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Register a new userMagnetic Susceptibility: Further Insights into Macroscopic and Microscopic Fields and the Sphere of Lorentz
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To make certain quantitative interpretations of spectra from NMR experiments carried out on heterogeneous samples, such as cells and tissues, we must be able to estimate the magnetic and electric fields experienced by the resonant nuclei of atoms in the sample. Here, we analyze the relationships between these fields and the fields obtained by solving the Maxwell equations that describe the bulk properties of the materials present. This analysis separates the contribution to these fields of the molecule in which the atom in question is bonded, the host fields, from the contribution of all the other molecules in the system, the external fields. We discuss the circumstances under which the latter can be found by determining the macroscopic fields in the sample and then removing the averaged contribution of the host molecule. We demonstrate that the results produced by the, so-called, sphere of Lorentz construction are of general validity in both static and time-varying cases. This analytic construct, however, is not mystical and its justification rests not on any sphericity in the system but on the local uniformity and isotropy, i.e., spherical symmetry, of the medium when averaged over random microscopic configurations. This local averaging is precisely that which defines the equations that describe the macroscopic fields. Hence, the external microscopic fields, in a suitably averaged sense, can be estimated from the macroscopic fields. We then discuss the calculation of the external fields and that of the resonant nucleus in NMR experiments.
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Fouling is a major obstacle and challenge in membrane-based separation processes. Caused by the sophisticated interactions between foulant and membrane surface, fouling strongly depends on membrane surface chemistry and morphology. Current studies in the field have been largely focused on polymer membranes. Herein, we report a molecular simulation study for fouling on alumina and graphene membrane surfaces during water treatment. For two foulants (sucralose and bisphenol A), the fouling on alumina surfaces is reduced with increasing surface roughness; however, the fouling on graphene surfaces is enhanced by roughness. It is unravelled that the foulant-surface interaction becomes weaker in the ridge region of a rough alumina surface, thus allowing foulant to leave the surface and reducing fouling. Such behavior is not observed on a rough graphene surface because of the strong foulant-graphene interaction. Moreover, with increasing roughness, the hydrogen bonds formed between water and alumina surfaces are found to increase in number as well as stability. By scaling the atomic charges of alumina, fouling behavior on alumina surfaces is shifted to the one on graphene surfaces. This simulation study reveals that surface chemistry and roughness play a crucial role in membrane fouling, and the microscopic insights are useful for the design of new membranes towards high-performance water treatment.
The semiclassical Wigner treatment of bimolecular collisions, proposed by Lee and Scully on a partly intuitive basis [J. Chem. Phys. 73, 2238 (1980)], is derived here from first principles. The derivation combines E. J. Hellers ideas [J. Chem. Phys. 62, 1544 (1975); 65, 1289 (1976); 75, 186 (1981)], the backward picture of molecular collisions [L. Bonnet, J. Chem. Phys. 133, 174108 (2010)] and the microreversibility principle.
The sorption of radionuclides by graphene oxides synthesized by different methods was studied through a combination of batch experiments with characterization by microscopic and spectroscopic techniques such as X-ray photoelectron spectroscopy (XPS), attenuated total reflection fourier-transform infrared spectroscopy (ATR-FTIR), high-energy resolution fluorescence detected X-Ray absorption spectroscopy (HERFD-XANES), extended X-ray absorption fine structure (EXAFS) and high resolution transmission electron microscopy (HRTEM).
The concept of local pressure is pivotal to describe many important physical phenomena, such as buoyancy or atmospheric phenomena, which always require the consideration of space-varying pressure fields. These fields have precise definitions within the phenomenology of hydro-thermodynamics, but a simple and pedagogical microscopic description based on Statistical Mechanical is still lacking in present literature. In this paper, we propose a new microscopic definition of the local pressure field inside a classical fluid, relying on a local barometer potential that is built into the many-particle Hamiltonian. Such a setup allows the pressure to be locally defined, at an arbitrary point inside the fluid, simply by doing a standard ensemble average of the radial force exerted by the barometer potential on the gas particles. This setup is further used to give a microscopic derivation of the generalized Archimedess buoyancy principle, in the presence of an arbitrary external field. As instructive examples, buoyancy force fields are calculated for ideal fluids in the presence of: i) a uniform force field, ii) a spherically symmetric harmonic confinement field, and iii) a centrifugal rotating frame.
The emph{semiclassical Wigner treatment} of Brown and Heller [J. Chem. Phys. 75, 186 (1981)] is applied to triatomic direct photodissociations with the aim of accurately predicting final state distributions at relatively low computational cost, and having available a powerful interpretative tool. For the first time, the treatment is full-dimensional. The proposed formulation closely parallels the quantum description as far as possible. An approximate version is proposed, which is still accurate while numerically much more efficient. In addition to be weighted by usual vibrational Wigner distributions, final phase space states appear to be weighted by new emph{rotational Wigner distributions}. These densities have remarkable structures clearly showing that classical trajectories most contributing to rotational state $j$ are those reaching the products with a rotational angular momentum close to $[j(j+1)]^{1/2}$ (in $hbar$ unit). The previous methods involve running trajectories from the reagent molecule onto the products. The alternative emph{backward approach} [L. Bonnet, J. Chem. Phys. 133, 174108 (2010)], in which trajectories are run in the reverse direction, is shown to strongly improve the numerical efficiency of the most rigorous method in addition to be emph{state-selective}, and thus, ideally suited to the description of state-correlated distributions measured in velocity imaging experiments. The results obtained by means of the previous methods are compared with rigorous quantum results in the case of Guos triatomic-like model of methyl iodide photodissociation [J. Chem. Phys. 96, 6629 (1992)] and an astonishing agreement is found. In comparison, the standard method of Goursaud emph{et al.} [J. Chem. Phys. 65, 5453 (1976)] is only semi-quantitative.
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