A general assignment method for oriented sample (OS) solid-state NMR of proteins based on the correlation of resonances through heteronuclear dipolar couplings in samples aligned parallel and perpendicular to the magnetic field

The acquisition and different appearances observed for wide bandwidth solid-state MAS NMR spectra of low-γ nuclei, using (14)N as an illustrative nucleus and employing two different commercial spectrometers (Varian, 14.1T and Bruker, 19.6T), have been compared/evaluated and optimized from an experimental NMR and an electronic engineering point of view, to account for the huge differences in these spectra. The large differences in their spectral appearances, employing the recommended/standard experimental set-up for the two different spectrometers, are shown to be associated with quite large differences in the electronic design of the two types of preamplifiers, which are connected to their respective probes through a 50Ω cable, and are here completely accounted for. This has led to different opportunities for optimum performances in the acquisition of nearly ideal wide bandwidth spectra for low-γ nuclei on the two spectrometers by careful evaluation of the length for the 50Ω probe-to-preamp cable for the Varian system and appropriate changes to the bandwidth (Q) of the NMR probe used on the Bruker spectrometer. Earlier, we reported quite distorted spectra obtained with Varian Unity INOVA spectrometers (at 11.4 and 14.1T) in several exploratory wide bandwidth (14)N MAS NMR studies of inorganic nitrates and amino acids. These spectra have now been compared/evaluated with fully analyzed (14)N MAS spectra correspondingly acquired at 19.6T on a Bruker spectrometer. It is shown that our upgraded version of the STARS simulation/iterative-fitting software is capable of providing identical sets for the molecular spectral parameters and corresponding fits to the experimental spectra, which fully agree with the electronic measurements, despite the highly different appearances for the MAS NMR spectra acquired on the Varian and Bruker spectrometers.     

On the energy conservation electrostatic particle-in-cell/Monte Carlo simulation: Benchmark and application to the radio frequency discharges

We benchmark and analyze the error of energy conservation （EC） scheme in particle-in-cell/Monte Carlo （PIC/MC） algorithms by simulating the radio frequency discharge. The plasma heating behaviors and electron distributing functions obtained by one-dimensional （1D） simulation are analyzed. Both explicit and implicit algorithms are checked. The results showed that the EC scheme can eliminated the self-heating with wide grid spacing in both cases with a small reduction of the accuracies. In typical parameters, the EC implicit scheme has higher precision than EC explicit scheme. Some ＂numerical cooling＂ behaviors are observed and analyzed. Some other errors are also analyzed. The analysis showed that the EC implicit scheme can be used to qualitative estimation of some discharge problems with much less computational resource cost without much loss of accuracies.     

A non-thermal lattice gas model for a dimer-trimer reaction on a catalytic surface: A computer simulation study

The kinetics of an irreversible dimer-trimer reaction of the type 3A₂ + 2B₃ → 6AB have been studied using a non-thermal (precursor mechanism) model on a square as well as on a hexagonal lattice surface by Monte Carlo simulation. When the range of the precursors (A atoms) is increased, the model gives production rates (reactive window widths) that are quite large as compared with those for thermal (Langmuir-Hanshelwood mechanism) model. The phase diagrams qualitatively resemble with the standard ZGB model except that the continuous transition point is eliminated when the range of the precursors is extended up to the third nearest neighbourhood. The diffusion of A atoms on the surface as well as their desorption from the surface with a certain probability is also considered to see their effects on the reaction mechanism.     

基于时域有限差分法的势垒透射过程的蒙特卡罗模拟

采用时域有限差分法,计算势垒透射过程中电子波的波函数和概率密度.根据蒙特卡罗随机方法,以随机点的密集程度代表概率密度的大小,模拟势垒透射的动态过程.     

The effect of NO/O2 ratio in NO-CO-O2 reaction on a catalytic surface: A computer simulation study

The interaction among the reacting species in the NO-CO-O₂ reaction on a metal catalytic surface that proceeds according to the Langmuir-Hinshelwood mechanism is studied by means of Monte Carlo simulation. The study of this three-component system is essential for the understanding of the influence of NO/O₂ ratio on the catalytic reduction of NO into N & O and oxidation of CO to CO₂. It is found that this complex system, which has not been studied on these lines before, exhibits irreversible phase transitions between active states with sustained reaction and poisoned states with the catalytic surface fully covered by the reactants. The phase diagrams of the surface coverage with CO, N or O and the steady state production of CO₂ are evaluated as a function of the partial pressure of CO in the gas phase. From this study, it is observed that with the addition of NO in the CO-O₂ reaction, the critical points in the phase diagram move towards lower values of CO partial pressure but the width of reaction window remains almost the same. However, the maximum production rate of CO₂ decreases continuously. On the other hand, the addition of O₂ in the NO-CO reaction shifts the critical points towards higher values of CO pressure. Moreover, the width of reaction window as well as the production rate of CO₂ increases with the increase in O₂ concentration.     

Effect of temperature,electric and magnetic field on spin relaxation in single layer graphene: A Monte Carlo simulation study

In this article, we employ the semiclassical Monte Carlo approach to study the spin polarized electron transport in single layer graphene channel. The Monte Carlo method can treat non-equilibrium carrier transport and effects of external electric and magnetic fields on carrier transport can be incorporated in the formalism. Graphene is the ideal material for spintronics application due to very low Spin Orbit Interaction. Spin relaxation in graphene is caused by D'yakonov-Perel (DP) relaxation and Elliott-Yafet (EY) relaxation. We study effect of electron electron scattering, temperature, magnetic field and driving electric field on spin relaxation length in single layer graphene. We have considered injection polarization along z-direction which is perpendicular to the plane of graphene and the magnitude of ensemble averaged spin variation is studied along the x-direction which is the transport direction. This theoretical investigation is particularly important in order to identify the factors responsible for experimentally observed spin relaxation length in graphene.     

A Monte Carlo simulation to the performance of the R/S and V/S methods—Statistical revisit and real world application

A correct or precise estimation of the Hurst exponent is one of the fundamentally important problems in the financial economics literature. There are three widely used tools to estimate the Hurst exponent, the canonical rescaled range (R/S), the variance rescaled statistic (V/S) and the Modified rescaled range (Modified R/S). To clarify their performance, we compare them by Monte Carlo simulations; we generate many time-series of a fractal Brownian motion, of a Weierstrass–Mandelbrot cosine fractal function and of a fractionally integrated process, whose theoretical Hurst exponents are known, to compare the Hurst exponents estimated by the three methods. To better understand their pragmatic performance, we further apply all of these methods empirically in real-world applications. Our results imply it is not appropriate to conclude simply which method is better as V/S performs better when the analyzed market is anti-persistent while R/S seems to be a reliable tool used in persistent market.     

Effect of electric field and magnetic field on spin transport in bilayer graphene armchair nanoribbons: A Monte Carlo simulation study

In this article we study the effect of external magnetic field and electric field on spin transport in bilayer armchair graphene nanoribbons (GNR) by employing semiclassical Monte Carlo approach. We include D'yakonov-Perel' (DP) relaxation due to structural inversion asymmetry (Rashba spin-orbit coupling) and Elliott-Yafet (EY) relaxation to model spin dephasing. In the model we neglect the effect of local magnetic moments due to adatoms and vacancies. We have considered injection polarization along z-direction perpendicular to the plane of graphene and the magnitude of ensemble averaged spin variation is studied along the x-direction which is the transport direction. To the best of our knowledge there has been no theoretical investigation of the effects of external magnetic field on spin transport in graphene nanoribbons. This theoretical investigation is important in order to identify the factors responsible for experimentally observed spin relaxation length in graphene GNRs.