Potential energy curves and analytical potential energy functions of the metastable states of B2^＋＋

The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.

Reconciliation of Theoretical Lifetimes of the 5s5p^(3)P_(2)^(o) Metastable State for ^(88)Sr with Measurement: The Role of the Blackbody-Radiation-Induced Decay

We conducted measurement and calculation to resolve the long-standing large discrepancy in the metastable state lifetime for the ^(88)Sr atom between theoretical and experimental results. The present lifetime τ = 830_(-240)^(+600)s,measured using the magneto-optical trap as a photon amplifier to detect the weak decay events, is approximately60% larger than the previous experimental value τ = 520_(-140)^(+310)s. By considering the electron correlation effects in the framework of the multiconfiguration Dirac–Hartree–Fock theory, we obtained a theoretical lifetime of 1079(54) s, which lies in the range of measurements with error bars. Furthermore, we considered the higher-order electron correlation and Breit interaction to control the uncertainty of the theoretical calculation. The significant improvement in the agreement between calculations and measurements is attributed to the updated blackbody radiation-induced decay rate.

Theoretical investigations of population trapping phenomena in atomic four-color,three-step photoionization scheme

The four-color three-step selective photoionization process of atom is very important in laser isotope separation technology.The population trapping phenomena and their influences are studied theoretically in monochromatic and non-monochromatic laser fields based on the density matrix theory in this work.Time evolutions of the photoionization properties of the four-color,three-step process are given.The population trapping effects occur intensely in monochromatic excitation,while it gradually turns weak as the laser bandwidth increases.The effects of bandwidth,Rabi frequency,time delay,and frequency detuning on the population trapping effect are investigated in monochromatic and non-monochromatic laser fields.The effects of laser process parameters and atomic parameters on the effective selective photoionization are also discussed.The ionization probability and selectivity factors,as evaluation indexes,are difficult to improve synchronously by adjusting systematic parameters.Besides,the existence of metastable state may play a negative role when its population is low enough.

Measurements of argon metastable density using the tunable diode laser absorption spectroscopy in Ar and Ar/O2

Densities of Ar metastable states 1s5 and 1s3 are measured by using the tunable diode laser absorption spectroscopy（TDLAS） in Ar and Ar/O2 mixture dual-frequency capacitively coupled plasma（DF-CCP）. We investigate the effects of high-frequency（HF, 60 MHz） power, low-frequency（LF, 2 MHz） power, and working pressure on the density of Ar metastable states for three different gas components（0%, 5%, and 10% oxygen mixed in argon）. The dependence of Ar metastable state density on the oxygen content is also studied at different working pressures. It is found that densities of Ar metastable states in discharges with different gas components exhibit different behaviors as HF power increases. With the increase of HF power, the metastable density increases rapidly at the initial stage, and then tends to be saturated at a higher HF power. With a small fraction（5% or 10%） of oxygen added in argon plasma, a similar change of the Ar metastable density with HF power can be observed, but the metastable density is saturated at a higher HF power than in the pure argon discharge. In the DF-CCP, the metastable density is found to be higher than in a single frequency discharge, and has weak dependence on LF power. As working pressure increases, the metastable state density first increases and then decreases,and the pressure value, at which the density maximum occurs, decreases with oxygen content increasing. Besides, adding a small fraction of oxygen into argon plasma will significantly dwindle the metastable state density as a result of quenching loss by oxygen molecules.

Electron-impact ionization of W^(9+)and W^(10+)

Electron-impact single-ionization(EISI)cross sections for W^(q+)(q=9,10)ions have been calculated by using the level-to-level distorted-wave(LLDW)method with emphasis on the contribution of metastable states to the total ionization cross sections.Contributions from direct-ionization(DI)and excitation-autoionization(EA)processes are taken into account.The calculated cross sections include the contributions from both the ground configuration and the long-lived metastable states with lifetimes exceeding 10^(-6)s.Calculated cross sections are in good agreement with experimental measurements when the influence of metastable states on the total ionization cross section are well considered.

GRAIN BOUNDARY REORGANIZATION IN INTERMETALLIC COMPOUNDS NiAl AND FeAl

Computer simulation of grain boundaries(GB) was carried out in Fe and ordered alloys NiAl and FeAl with B2 superlattice. In this work symmetrical tilt grain boundaries =5[100](012) and = 5[100](013) are studied. The atomic interaction has been described by Morse empirical central- force potentials.The atomic structure and energy of GB were investigated by means of construction of -surface using full atomic relaxation by method of molecular statics. It is shown that = 5 tilt GBs in Fe, Ni3Al and NiAl have several steady states. Comparison of our results with geometrical model of coincidence site lattice (CSL) was carried out. GBs in model CSL are unstable, the stabilization is achieved by additional displacement at some vector along the plane of defect.

Reweighted ensemble dynamics simulations:Theory,improvement,and application

Based on multiple parallel short molecular dynamics simulation trajectories, we designed the reweighted ensem- ble dynamics （RED） method to more efficiently sample complex （biopolymer） systems, and to explore their hierarchical metastable states. Here we further present an improvement to depress statistical errors of the RED and we discuss a few keys in practical application of the RED, provide schemes on selection of basis functions, and determination of the free parameter in the RED. We illustrate the application of the improvements in two toy models and in the solvated alanine dipeptide. The results show the RED enables us to capture the topology of multiple-state transition networks, to detect the diffusion-like dynamical behavior in an entropy-dominated system, and to identify solvent effects in the solvated peptides. The illustrations serve as general applications of the RED in more complex biopolymer systems.

Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation

It is very important to determine the phase transition temperature,such as the water/ice coexistence temperature in various water models,via molecular simulations.We show that a single individual direct simulation is sufficient to get the temperature with high accuracy and small computational cost based on the generalized canonical ensemble(GCE).Lennard–Jones fluids,the atomic water models,such as TIP4P/2005,TIP4P/ICE,and the mW water models are applied to illustrate the method.We start from the coexistent system of the two phases with a plane interface,then equilibrate the system under the GCE,which can stabilize the coexistence of the phases,to directly derive the phase transition temperature without sensitive dependence on the applied parameters of the GCE and the size of the simulation systems.The obtained result is in excellent agreement with that in literatures.These features make the GCE approach in determining the phase transition temperature of systems be robust,easy to use,and particularly good at working on computationally expensive systems.

Complex coordinate rotation method based on gradient optimization

In atomic,molecular,and nuclear physics,the method of complex coordinate rotation is a widely used theoretical tool for studying resonant states.Here,we propose a novel implementation of this method based on the gradient optimization(CCR-GO).The main strength of the CCR-GO method is that it does not require manual adjustment of optimization parameters in the wave function;instead,a mathematically well-defined optimization path can be followed.Our method is proven to be very efficient in searching resonant positions and widths over a variety of few-body atomic systems,and can significantly improve the accuracy of the results.As a special case,the CCR-GO method is equally capable of dealing with bound-state problems with high accuracy,which is traditionally achieved through the usual extreme conditions of energy itself.

Predicting macroscopic thermal expansion of metastable liquid metals with only one thousand atoms

Results of thermal expansion prediction from atomic scale for metastable liquid metals are reported herein. Three pure liquid metals Ni, Fe, and Cu together with ternary Ni60Fe20Cu20 alloy are used as models. The pair distribution functions were em- ployed to monitor the atomic structure. This indicates that the simulated systems are ordered in atomic short range and disor- dered in long range. The thermal expansion coefficient was computed as functions of temperature and atom cutoff radius, which tends to maintain a constant when the cutoff radius increases to approximately 15A. In such a case, slightly more than 1000 atoms are required for liquid Ni, Cu, Fe and Ni60Fe20Cu20 alloy, that is, the macroscopic thermal expansion can be pre- dicted from the volume change of such a tiny cell. Furthermore, the expansion behaviors of the three types of atoms in liquid Ni60Fe20Cu20 alloy are revealed by the calculated partial expansion coefficient. This provides a fundamental method to predict the macroscopic thermal expansion from the atomic scale for liquid alloys, especially in the undercooled regime.

On the origin and regulation of ultrasound responsiveness of block copolymer nanoparticles

Noninvasive ultrasound is more convenient and easily accessible for controlled drug delivery of polymeric nanoparticles than many other stimuli.However,controlled ultrasound responsiveness is rather challenging as the mechanism is still unclear.In this article,we disclose the origin and the key regulating factors of ultrasound responsiveness of block copolymer nanoparticles such as simple vesicles,framboidal vesicles,lamellae,beads-like micelles and complex micelles that are self-assembled from a range of poly(ethylene oxide)-b-polymethacrylates based model copolymers.We discover that the intrinsic ultrasound responsiveness of block copolymer nanoparticles thermodynamically originates from their metastable states,and its expression kinetically relates to the mobility of the hydrophobic segments of block copolymers.Specifically,the self-assembly temperature(Ts) that has been usually considered as a less important factor in most of macromolecular self-assembly systems,and the solvents for the selfassembly are two dominant regulating factors of the ultrasound responsiveness because they determine the thermodynamic state(metastable or stable) of nanoparticles.For example,simple vesicles with good or excellent ultrasound responsiveness can be prepared in THF/water when the Tsis around or slightly below the glass transition temperature(Tg) of the hydrophobic segment of the block copolymer because the combination of this solvent with this Tsfacilitates the formation of metastable vesicles.By contrast,thermodynamically stable solid nanoparticles such as spherical micelles and lamellae(mainly formed in DMF/water)are not sensitive to ultrasound at all,neither are the vesicles in THF/water at stable states when the Tsis highly above Tg.In addition,we unravel that the responsive rate is highly dependent on the sonication temperature(Tu),i.e.,the higher the Tu,the faster the rate.Overall,the above important findings provide us with a fresh insight into how to design ultrasound-responsive nanoparticles and may open new avenues for synthesizing translational noninvasively responsive drug carriers.

Computing Optimal Interfacial Structure of Modulated Phases

We propose a general framework of computing interfacial structures between two modulated phases.Specifically we propose to use a computational box consisting of two half spaces,each occupied by a modulated phase with given position and orientation.The boundary conditions and basis functions are chosen to be commensurate with the bulk phases.We observe that the ordered nature of modulated structures stabilizes the interface,which enables us to obtain optimal interfacial structures by searching local minima of the free energy landscape.The framework is applied to the Landau-Brazovskii model to investigate interfaces between modulated phases with different relative positions and orientations.Several types of novel complex interfacial structures emerge from the calculations.

Metastability in the Spin-1 Blume–Emery–Griffiths Model within Constant Coupling Approximation

In this paper, the equilibrium properties of spin-1 Blume–Emery–Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.