Ring-Polymer Molecular Dynamics Studies of Thermal Rate Coefficients for Reaction F+H2O→HF+OH

The prototype tetra-atomic reaction F+H2O→HF+OH plays a significant role in both atmospheric and astronomical chemistry.In this work,thermal rate coefficients of this reaction are determined with the ring polymer molecular dynamics(RPMD)method on a full-dimensional potential energy surface(PES).This PES is the most accurate one for the title reaction,as demonstrated by the correct barrier height and reaction energy,compared to the benchmark calculations by the focal point analysis and the high accuracy extrapolated ab initio thermochemistry methods.The RPMD rate coefficients are in excellent agreement with those calculated by the semiclassical transition state theory and a two-dimensional master equation technique,and some experimental measurements.As has been found in many RPMD applications,quantum effects,including tunneling and zero-point energy effects,can be efficiently and effectively captured by the RPMD method.In addition,the convergence of the results with respect to the number of beads is rapid,which is also consistent with previous RPMD applications.

Ring Polymer Molecular Dynamics of the C(^(1)D)+H_(2) Reaction on the Most Recent Potential Energy Surfaces

Ring polymer molecular dynamics(RPMD)calculations for the C(^(1)D)+H_(2)reaction are performed on the Zhang-Ma-Bian ab initio potential energy surfaces(PESs)recently constructed by our group,which are unique in very good descriptions of the regions around conical intersections and of van der Waals(vdW)interactions.The calculated reaction thermal rate coefficients are in very good agreement with the latest experimental results.The rate coefficients obtained from the ground˜a^(1)A′ZMB-a PES are much larger than those from the previous RKHS PES,which can be attributed to that the vdW saddles on our PESs have very different dynamical effects from the vdW wells on the previous PESs,indicating that the RPMD approach is able to include dynamical effects of the topological structures caused by vdW interactions.The importance of the excited˜b^(1)A′′ZMB-b PES and quantum effects in the title reaction is also underscored.

DRMR： Dynamic-Ring-Based Multicast Routing Protocol for Ad Hoc Networks

Recently a number of multicast routing protocols for ad hoc networks have been proposed, however, most of them do not provide proper tradeoffs between effectiveness, efficiency and scalability. In this paper, a novel multicast routing protocol is presented for ad hoc networks. The protocol, termed as dynamic-ring-based multicast routing protocol (DRMR), uses the concept of dynamic ring whose radius can be adjusted dynamically and DRMR configures this type of ring for all group member nodes. According to the principle of zone routing, two nodes whose rings overlap can create route to each other, thus, when the ring graph composed of all rings is connected, each member node has one or more routes to others. DRMR uses the method of expanding ring search (ERS) to maintain the connected ring graph, and also can decrease the radius of the ring to reduce the overhead. The performances of DRMR were simulated and evaluated with NS2, and results show that DRMR has a high data packet delivery ratio, low control overhead and good scalability.

Beam dynamics of the superconducting wiggler on the SSRF storage ring

In the SSRF Phase-II beamline project, a superconducting wiggler（SW） will be installed in the electron storage ring. It may greatly impact on the beam dynamics due to the very high magnetic field. The emittance growth becomes a major problem, even after correction of the beam optics. A local achromatic lattice is studied, in order to combat the emittance growth and keep the performance of the SSRF storage ring as high as possible. Other effects of the SW are also simulated and optimized, including the beta beating, the tune shift, the dynamic aperture, and the field error effects.

Simulation of longitudinal dynamics of laser-cooled and RF-bunched C^3＋ ion beams at heavy ion storage ring CSRe

Laser cooling of Li-like C^3＋and O^4＋relativistic heavy ion beams is planned at the experimental Cooler Storage Ring（CSRe）. Recently, a preparatory experiment to test important prerequisites for laser cooling of relativistic^12C^3＋ion beams using a pulsed laser system has been performed at the CSRe. Unfortunately, the interaction between the ions and the pulsed laser cannot be detected. In order to study the laser cooling process and find the optimized parameters for future laser cooling experiments, a multi-particle tracking method has been developed to simulate the detailed longitudinal dynamics of laser-cooled ion beams at the CSRe. Simulations of laser cooling of the^12C^3＋ion beams by scanning the frequency of the RF-buncher or continuous wave（CW） laser wavelength have been performed. The simulation results indicate that ion beams with a large momentum spread could be laser-cooled by the combination of only one CW laser and the RF-buncher, and show the requirements of a successful laser cooling experiment. The optimized parameters for scanning the RF-buncher frequency or laser frequency have been obtained.Furthermore, the heating effects have been estimated for laser cooling at the CSRe. The Schottky noise spectra of longitudinally modulated and laser-cooled ion beams have been simulated to fully explain and anticipate the experimental results. The combination of Schottky spectra from the highly sensitive resonant Schottky pick-up and the simulation methods developed in this paper will be helpful to investigate the longitudinal dynamics of RF-bunched and ultra-cold ion beams in the upcoming laser cooling experiments at the CSRe.