Resonance Excitation Rate Coefficient of Ni-Like Tantalum

The ab initio calculations of electron-impact resonant excitation rate coefficients from the ground level to 54 fine-structure levels of 3d94l （1 = s, p, d, f） configurations of Ni-like tantalum ion are performed by using a fully relativistic distorted-wave approximation. The configuration-interaction effects are taken into account. The decays to autoionizing levels possibly followed by autoionization cascades are also included in the calculation. The contributions from doubly-excited intermediate states of Cu-like 31^17n′l′n′l″ （n′ = 4, 5; n″ = 5 - 15） are calculated explicitly, and the contributions from high Rydberg states （n″〉 15） are taken into account by using n-3 scaling law. The present results should be more accurate than the existent calculations.

Electron impact excitation rate coefficients of N II ion

This paper calculates the electron impact excitation rate coefficients from the ground term 2s^22p^2 3p to the excited terms of the 2s^22p^2, 2s^2p^3, 2s^22p3s, 2s^22p3p, and 2s^22p3d configurations of N II. In the calculations, multiconfiguration Dirac-Fork wave functions have been applied to describe the target-ion states and relativistic distorted-wave calculation has been performed to generate fine-structure collision strengths. The collision strengths are then averaged over a Maxwellian distribution of electron velocities in order to generate the effective collision strengths. The calculated rate coefficients are compared with available experimental and theoretical data, and some good agreements are found for the outer shell electron excitations. But for the inner shell electron excitations there are still some differences between the present calculations and available experiments.

Calculation of Photo-Ionisation Cross Sections and Radiative Recombination Rate Coefficients for CO and CO^+ Molecules

A method based upon the weighted total cross section （WTCS） theory is proposed to calculate the photo-ionisation cross sections and the radiative recombination rate coefficients between the fundamental level of CO and the main electronic states of its corresponding ion. Total photo-ionisation cross sections and radiative recombination rate coefficients are determined from the calculation of elementary vibrational photo-ionisation cross sections. Transitions be- tween CO＋（X, A and B） and CO（X） are considered. Total photo-ionisation cross sections and recombination coefficients are computed in the temperature interval 500-15000 K.

Fusion Reaction Rate Coefficient for Different Beam and Target Scenarios

Fusion power output is proportional not only to the fuel particle number densities participating in reaction but also to the fusion reaction rate coefficient （or reactivity）, which is dependent on reactant velocity distribution functions. They are usuMly assumed to be dual Maxwellian distribution functions with the same temperature for thermal nuclear fusion circumstances. However, if high power neutral beam injection and minority ion species ICRF plasma heating, or multi-pinched plasma beam head-on collision, in a converging region are required and investigated in future large scale fusion reactors, then the fractions of the injected energetic fast ion tail resulting from ionization or charge exchange will be large enough and their contribution to the non-Maxwellian distribution functions is not negligible, hence to the fusion reaction rate coefficient or calculation of fusion power. In such cases, beam-target, and beam-beam reaction enhancement effect contributions should play very important roles. In this paper, several useful formulae to calculate the fusion reaction rate coefticient for different beam and target combination scenarios are derived in detail

A nomogram for prediction of absorption rate coefficient

Background Previous studies have suggested that nomogram can simplize complicated calculations of several varibles. A simple nomogram was constructed to estimate absorption rate coefficient (k a) by using the peak time (t peak ) and the elimination rate coefficient (k e) of drugs administered orally Methods The nomogram was based on the plasma concentration-time (C-T) curve equation and the function relation between t peak , k a and k e A mathematical analysis was presented for the construction of single chart nomogram To check the degree of accuracy of the developed nomogram, we used it to analyze retrospective profiles of 46 drugs and compared the k a values obtained graphically and those calculated by numerically solving the descriptive equation In addition, we measured the carbocisteine concentration of 18 healthy volunteers by HPLC with fluorescence detection To analyze performance error, the measured carbocisteine concentrations were compared with predicted concentrations by the k a obtained from the nomograms along with the other pharmacokinetic parameters Results The estimated of k a values from nomograms were in very close proximity with the numerical values The performance error was as follows: median performance error (MDPE) and median absolute performance error (MDAPE) were 1 32% and 18 15%, respectively Conclusions The developed nomogram is accurate and reliable The size of performance error meets the demand of clinical pharmacokinetics Therefore, the nomograms can offer another convenient and easy method for rational individualized dosage regimens

Experimental evaluation of rate coefficients for Rb (5D_J)+H_2→RbH+H reaction

The Rb（5Dj）＋H2→RbH＋H photochemical reaction has been studied. Rb vapor mixed with H2 is irradiated in a glass cell with 778-nm pulses which populate one of the 52D states by two-photon absorption. Measurements for the relative intensities of the atomic fluorescence and the absorption of the RbH product near the axis of the cell yield the rate coefficients for the Rb（5D3/2）＋H2 and Rb（5D5/2）＋H2 reactions, which are （3.6±1.3） ×10^-11 and （1.7±0.6）×10^-11 cm^3/s, respectively. The relative reactivity with H2 for Rb（5D3/2） is higher than that for Rb（5D5/2）.

Rate Coecients and Kinetic Isotope E ects of Cl+XCl→XCl+Cl(X=H,D,Mu)Reactions from Ring Polymer Molecular Dynamics

The ring-polymer molecular dynamics(RPMD)was used to calculate the thermal rate coefficients and kinetic isotope effects of the heavy-light-heavy abstract reaction Cl+XCl→XCl+Cl(X=H,D,Mu).For the Cl+HCl reaction,the excellent agreement between the RPMD and experimental values provides a strong proof for the accuracy of the RPMD theory.And the RPMD results are also consistent with results from other theoretical methods including improved-canonical-variational-theory and quantum dynamics.The most novel finding is that there is a double peak in Cl+MuCl reaction near the transition state,leaving a free energy well.It comes from the mode softening of the reaction system at the peak of the potential energy surface.Such an explicit free energy well suggests strongly there is an observable resonance.And for the Cl+DCl reaction,the RPMD rate coefficient again gives very accurate results compared with experimental values.The only exception is at the temperature of 312.5 K,results from RPMD and all other theoretical methods are close to each other but slightly lower than the experimental value,which indicates experimental or potential energy surface deficiency.

State-to-state integral cross sections and rate constants for the N^(+)(3P)+HD→NH^(+)/ND^(+)+D/H reaction:Accurate quantum dynamics studies

The reactive collisions of nitrogen ion with hydrogen and its isotopic variations have great significance in the field of astrophysics.Herein,the state-to-state quantum time-dependent wave packet calculations of N^(+)(3P)+HD→NH^(+)/ND^(+)+D/H reaction are carried out based on the recently developed potential energy surface[Phys.Chem.Chem.Phys.2122203(2019)].The integral cross sections(ICSs)and rate coefficients of both channels are precisely determined at the state-to-state level.The results of total ICSs and rate coefficients present a dramatic preference on the ND+product over the NH^(+)product,conforming to the long-lived complex-forming mechanism.Product state-resolved ICSs indicate that both the product molecules are difficult to excite to higher vibrational states,and the ND^(+)product has a hotter rotational state distribution.Moreover,the integral cross sections and rate coefficients are precisely determined at the state-to-state level and insights are provided about the differences between the two channels.The present results would provide an important reference for the further experimental studies at the finer level for this interstellar chemical reaction.The datasets presented in this paper,including the ICSs and rate coefficients of the two products for the title reaction,are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00034.

Mutual neutralization in low-energy collisions of Na^(+)+H^(-)ions

The low-energy mutual neutralization(MN)reactions Na^(+)+H^(-)→Na(nl)+H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling(QMOCC)method over a wide energy range of 10^(-3)-10^(3) e V/u.Total and state-selective cross sections have been investigated and compared with the available theoretical and experimental data,and the state-selective rate coefficients for the temperature range of 100-10000 K have been obtained.In the present work,all the necessary highly excited states are included,and the influences of rotational couplings and 10 active electrons are considered.It is found that in the energy below 10 e V/u,the Na(4s)state is the most dominant exit state with a contribution of approximately 78%to the branch fraction,which is in best agreement with the experimental data.For energies above 10 e V/u,the MN total cross section is larger than those obtained in other theoretical calculations and shows a slow decreasing trend because the main exit states change,when the energy is above 100 e V/u,the dominant exit state becomes the Na(3p)state,while the Na(4s)state becomes the third most important exit state.The datasets presented in this paper,including the potential energy curve,the radial and rotational couplings,the total and state-selective cross sections,are openly available at https://doi.org/10.57760/sciencedb.j00113.00112.

Spectrum Simulation of Li-Like Aluminium Plasma

X-ray emission spectra for L-shell of Li-like aluminium ions are simulated by using the flexible atomic code based on the collisional radiative model. Atomic processes including radiative recombination, dielectronic recombination, collisional ionization and resonance excitation from the neighbouring ion （Al^9＋ and Al^11＋ ） charge states of the target ion （Al^10＋） are considered in the model. In addition, the contributions of different atomic processes to the x-ray spectrum are analysed. The results show that dielectronic recombination, radiative recombination, collisional ionization and resonance excitation, other than direct collisional excitation, are very important processes.

Numerical modeling of radionuclide migration in porous media with nonequilibrium sorption

When radionuclides migrate in porous media with water serving as carrier, the mechanism of sorption and desorption is not negligible. nonequilibrium conditions exist in sorption and desorption. In this paper,a numerical model of radionuclide migration with nonequilibrium sorption was developed.The algorithm of numerical descretizing and direct substituting was adopted in coupling of the convective-dispersive equation and the nonequilibrium sorption isotherm in this model ,and this makes it easier to solve the model numerically.A quantitative analysis is made for the first time that the influence of nonequilibrium sorption, represented by the rate coefficient which shows how quickly the nonequilibrium condition in sorption and desorption reaches equilibrium on the migration of radionuclide,and results show that it affects the migration perceptibly. Finally the model was verified by using the observed data of radionuclide migration test conducted in the field, and which clarified its availability.

Mechanism and Kinetics Analysis of NO/SO_2/N_2/O_2 Dissociation Reactions in Non-Thermal Plasma

The kinetics mechanism of the dissociation reactions in a NO/SO2/N2/O2 system was investigated in consideration of energetic electrons＇ impacts on a non-thermal plasma. A model was derived from the Boltzmann equation and molecule collision theory to predict the dissociation reaction rate coefficients. Upon comparison with available literature, the model was confirmed to be acceptably accurate in general. Several reaction rate coefficients of the NO/SO2/N2/O2 dissociation system were derived according to the Arrhenius formula. The activation energies of each plasma reaction were calculated by quantum chemistry methods. The relation between the dissociation reaction rate coefficient and electron temperature was established to describe the importance of each reaction and to predict relevant processes of gaseous chemical reactions. The sensitivity of the mechanism of NO/SO2/N2/O2 dissociation reaction in a non-thermal plasma was also analysed.

Dielectronic recombination of Co-like tantalum

Ab initio calculation of the total dielectronic recombination （DR） rate coefficient from the ground state of Co-like tantalum is performed using the relativistic distorted-wave approximation with configuration interaction. The contributions to the total DR rate coefficients are explicitly calculated from the complexes of Ni-like tantalum：3s^23p^63d3/2^33d5/2^6n′l′,3s^23p^53d^10n′l′,3s3p^63d^10n′l′,3s^23p^63d^84ln′l′,3s^23p^53d^94ln′l′ and 3s3p^63d^94ln′l′ with n′≤25, and 3s^23p^63d^85ln′l′ with n′≤9.The l′and n′ dependences of partial DR rate coefficients are investigated. The contributions from higher n^complexes are evaluated by a level-by-level extrapolation method. The total DR rate coefficients mainly come from the complex series 3s^23p^63d^84ln′l′,3s^23p^53d^94ln′l′and are fitted to an empirical formula with high accuracy. Comparison of the present results with those of other works shows that the previously published data underestimate significantly the DR rates of Co-like tantalum.

Dielectronic Recombination of Br-Like Tungsten Ions

Accurate data for dielectronic recombination of tungsten ions are essential in the modeling of tungsten impurity transport and radiative power loss in International Thermonuclear Experimental Reactor （ITER）. Theoretical calculations have been made for dielectronic recombi- nation （DR） rate coefficients of Br-like tungsten ions using a flexible relativistic atomic code （FAC） from i eV to 50 keV. Level-by-level calculations are carried out for evaluating the contributions to DR through all the relevant Kr-like tungsten ions autoionizing inner-shell excited configuration complexes： （3s23p63d10）-14s24p5nlntl＇ （n = 4-5, n＇ = 4-100,l＇ = 0-8）, （4s24pS）-lnln＇l＇ （n = 4-6, n＇ = 4-100, l＇ = 0-12）. Comparison of the rate coefficients for 3s, 3p, 3d, 4s and 4p subshell excitations shows that the 4p subshell excitation dominates over the whole temperature region, 4s subshell excitation at low temperature and 3p, 3d subshell excitations at high temperature can not be neglected. In order to facilitate simple applications, the total DR rate coefficient, △n = 0,1 and 2 core excitations DR rate coefficients are fitted to an empirical formula.

Wave reflection in semiconductor nanostructures

Based on nonlocal thermoelastic theory, this article studies the reflection of waves in nanometersemi-conductor media. Firstly, the governing equations are established based on couplednonlocal elasticity theory, plasma diffusion equation, and moving equation. Then, using theharmonic method, the solution of the dissipation equation and the analytic expression of thereflection coefficient rate are obtained. Finally, the influences of nonlocal parameters on wavevelocities are showed graphically. It is found that after the introduction of nonlocal effect, thephase and group velocities all show the attenuation, and as the frequency increases, the nonlocalparameter is bigger, and the decay rate is faster. The reflection coefficient rate varies greatly withdifferent theories, with different reflection coefficient rates depending on the incident angle.

Determination of plastic equation of state by indentation method on 304 stainless steel

An indentation method for determining the plastic mechanical equation of state (PES) was studied. The constant loading rate and constant loading rate/load indentation tests were carried out. The method for determining the work-hardening coefficient and the strain rate sensitivity coefficient of PES were discussed in detail. 304 stainless steel hot-treated at 1100°C was used to verify the method. The work-hardening coefficient and strain rate sensitivity coefficient of 304 stainless steel were respectively determined as 0.30 and 0.015. These values are very close to those achieved by tensile tests. From the establishment of the PES of 304 stainless steel it is shown that the PES obtained by the indentation method is easier than that by the tensile test.

Atmospheric chemistry of 2-nitrobenzaldehyde:Initiated by photo-excitation,OH-oxidation,and small TiO_(2) clusters adsorption catalysis

The fate of 2-nitrobenzaldehyde(2-NBA)is of interest in atmospheric chemistry as it is a semi-volatile organic compound with high photosensitivity.This study presents a quantum chemical study of the gas-phase reactions of 2-NBA photo-excitation and OH-oxidation in the absence and presence of small TiO_(2) clusters.To further understand the unknown photolysis mechanism,the photo-reaction pathways of ground singlet state and the lying excited triplet state of 2-NBA were investigated including the initial and subsequent reactions of proton transfer,direct CO,NO_(2),and HCO elimination routes in the presence of O_(2) and NO.Meanwhile,the OH-mediated degradation of 2-NBA proceeded via five H-extraction and six OH-addition channels by indirect mechanism,which follows a succession of reaction steps initiated by the formation of weakly stable intermediate complexes.The H-extraction from the-CHO group was the dominant pathway with a negative activation energy of-1.22 kcal/mol.The calculated rate coefficients at 200–600 K were close to the experimental data in literature within 308-352 K,and the kinetic negative temperature independence was found in both experimental literature and computational results.Interestingly,2-NBA was favored to be captured onto small TiO_(2) clusters via six adsorption configurations formed via various combination of three types of bonds of Ti…O,Ti…C,and O…H between the molecularly adsorbed 2-NBA and TiO_(2) clusters.Comparison indicted that the chemisorptions of aldehyde oxygen have largest energies.The results suggested adsorption conformations have a respectable impact on the catalysis barrier.This study is significant for understanding the atmospheric chemistry of 2-nitrobenzaldehyde.

Kinetic and product studies of the reactions of NO3 with a series of unsaturated organic compounds

Rate coefficients for the reaction of N03 radicals with 6 unsaturated volatile organic compounds(VOCs) in a 7300 L simulation chamber at ambient temperature and pressure have been determined by the relative rate method.The resulting rate coefficients were determined for isoprene,2-carene,3-carene,methyl vinyl ketone(MVK),methacrolein(MACR)and crotonaldehyde(CA),as(6.6±0.8)×10-13,(1.8±0.6)×10-11,(8.7±0.5)×10-12,(1.24±1.04)×10-16,(3.3±0.9)×10-15 and(5.7±1.2)×10-15 cm3/(molecule·sec),respectively.The experiments indicate that NO3 radical reactions with all the studied unsaturated VOGs proceed through addition to the olefinic bond,however,it indicates that the introduction of a carbonyl group into unsaturated VOGs can deactivate the neighboring olefinic bond towards reaction with the NO3 radical,which is to be expected since the presence of these electronwithdrawing substituents will reduce the electron density in the π orbitals of the alkenes,and will therefore reduce the rate coefficient of these electrophilic addition reactions.In addition,we investigated the product formation from the reactions of 2-carene and 3-carene with the NO3 radical.Qualitative identification of an epoxide(C10H16OH+),caronaldehyde(C10H16O2 H+) and nitrooxy-ketone(C10H16O4 NH+) was achieved using a proton transfer reaction time-of-flight mass spectrometer(PTR-TOF-MS) and a reaction mechanism is proposed.

Influence of particle size on the aggregation behavior of nanoparticles: Role of structural hydration layer

More and more attention has been paid to the aggregation behavior of nanoparticles, but little research has been done on the effect of particle size. Therefore, this study systematically evaluated the aggregation behavior of nano-silica particles with diameter 130–480 nm at different initial particle concentration, pH, ionic strength, and ionic valence of electrolytes. The modified Smoluchowski theory failed to describe the aggregation kinetics for nano-silica particles with diameters less than 190 nm. Besides, ionic strength, cation species and p H all affected fast aggregation rate coefficients of 130 nm nanoparticles. Through incorporating structural hydration force into the modified Smoluchowski theory, it is found that the reason for all the anomalous aggregation behavior was the different structural hydration layer thickness of nanoparticles with various sizes. The thickness decreased with increasing of particle size, and remained basically unchanged for particles larger than 190 nm. Only when the distance at primary minimum was twice the thickness of structural hydration layer, the structural hydration force dominated, leading to the higher stability of nanoparticles. This study clearly clarified the unique aggregation mechanism of nanoparticles with smaller size, which provided reference for predicting transport and fate of nanoparticles and could help facilitate the evaluation of their environment risks.