Distributed Resource Allocation via Accelerated Saddle Point Dynamics

In this paper,accelerated saddle point dynamics is proposed for distributed resource allocation over a multi-agent network,which enables a hyper-exponential convergence rate.Specifically,an inertial fast-slow dynamical system with vanishing damping is introduced,based on which the distributed saddle point algorithm is designed.The dual variables are updated in two time scales,i.e.,the fast manifold and the slow manifold.In the fast manifold,the consensus of the Lagrangian multipliers and the tracking of the constraints are pursued by the consensus protocol.In the slow manifold,the updating of the Lagrangian multipliers is accelerated by inertial terms.Hyper-exponential stability is defined to characterize a faster convergence of our proposed algorithm in comparison with conventional primal-dual algorithms for distributed resource allocation.The simulation of the application in the energy dispatch problem verifies the result,which demonstrates the fast convergence of the proposed saddle point dynamics.

Advances in Enhanced Sampling Molecular Dynamics Simulations for Biomolecules

Molecular dynamics simulation has emerged as a powerful computational tool for studying biomolecules as it can provide atomic insights into the conformational transitions involved in biological functions.However,when applied to complex biological macromolecules,the conformational sampling ability of conventional molecular dynamics is limited by the rugged free energy landscapes,leading to inherent timescale gaps between molecular dynamics simulations and real biological processes.To address this issue,several advanced enhanced sampling methods have been proposed to improve the sampling efficiency in molecular dynamics.In this review,the theoretical basis,practical applications,and recent improvements of both constraint and unconstrained enhanced sampling methods are summarized.Furthermore,the combined utilizations of different enhanced sampling methods that take advantage of both approaches are also briefly discussed.

Molecular insight into the GaP(110)-water interface using machine learning accelerated molecular dynamics

GaP has been shown to be a promising photoelectrocatalyst for selective CO_(2)reduction to methanol.Due to the relevance of the interface structure to important processes such as electron/proton transfer,a detailed understanding of the GaP(110)-water interfacial structure is of great importance.Ab initio molecular dynamics(AIMD)can be used for obtaining the microscopic information of the interfacial structure.However,the GaP(110)-water interface cannot converge to an equilibrated structure at the time scale of the AIMD simulation.In this work,we perform the machine learning accelerated molecular dynamics(MLMD)to overcome the difficulty of insufficient sampling by AIMD.With the help of MLMD,we unravel the microscopic information of the structure of the GaP(110)-water interface,and obtain a deeper understanding of the mechanisms of proton transfer at the GaP(110)-water interface,which will pave the way for gaining valuable insights into photoelectrocatalytic mechanisms and improving the performance of photoelectrochemical cells.

All-Atom Direct Folding Simulation for Proteins Using the Accelerated Molecular Dynamics in Implicit Solvent Model

We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.

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.

Weighing neutrinos in dynamical dark energy models

The discovery of neutrino oscillation indicates that neutrinos have masses and each flavor state is actually a superposition of three mass states with masses m1,m2,and m3.However,the neutrino oscillation experiments are not able to measure the absolute masses of neutrinos,but can only measure the squared mass differences between the neutrino mass eigenstates—The solar and reactor experiments gave

Beam dynamics study of RFQ for CADS with a 3D space-charge-effect

The ADS（accelerator driven subcritical system） project was proposed by the Chinese Academy of Sciences.The initial proton beams delivered from an electron cyclotron resonance ion source can be effectively accelerated by 162.5 MHz 4.2 m long room temperature radio-frequency-quadrupoles（RFQ） operating in CW mode.To test the feasibility of this physical design,a new Fortran code for RFQ beam dynamics study,which is space charge dominated,was developed.This program is based on Particle-In-Cell（PIC） technique in the time domain.Using the RFQ structure designed for the CADS project,the beam dynamics behavior is performed.The well-known simulation code TRACK is used for benchmarks.The results given by these two codes show good agreements.Numerical techniques as well as the results of beam dynamics studies are presented in this paper.

Design study of a radio-frequency quadrupole for high-intensity beams

The Rare isotope Accelerator Of Newness（RAON） heavy-ion accelerator has been designed for the Rare Isotope Science Project（RISP） in Korea. The RAON will produce heavy-ion beams from 660-MeV-proton to200-MeV/u-uranium with continuous wave（CW） power of 400 k W to support research in various scientific fields.Its system consists of an ECR ion source, LEBTs with 10 ke V/u, CW RFQ accelerator with 81.25 MHz and 500 ke V/u, a MEBT system, and a SC linac. In detail, the driver linac system consists of a Quarter Wave Resonator（QWR） section with 81.25 MHz and a Half Wave Resonator（HWR） section with 162.5 MHz, Linac-1, and a Spoke Cavity section with 325 MHz, Linac-2. These linacs have been designed to optimize the beam parameters to meet the required design goals. At the same time, a light-heavy ion accelerator with high-intensity beam, such as proton,deuteron, and helium beams, is required for experiments. In this paper, we present the design study of the high intensity RFQ for a deuteron beam with energies from 30 ke V/u to 1.5 MeV/u and currents in the m A range. This system is composed of an Penning Ionization Gauge ion source, short LEBT with a RF deflector, and shared SC Linac. In order to increase acceleration efficiency in a short length with low cost, the 2nd harmonic of 162.5 MHz is applied as the operation frequency in the D^＋RFQ design. The D^＋RFQ is designed with 4.97 m, 1.52 bravery factor. Since it operates with 2nd harmonic frequency, the beam should be 50% of the duty factor while the cavity should be operated in CW mode, to protect the downstream linac system. We focus on avoiding emittance growth by the space-charge effect and optimizing the RFQ to achieve a high transmission and low emittance growth. Both the RFQ beam dynamics study and RFQ cavity design study for two and three dimensions will be discussed.