基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化...基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化学反应列表,通过物种检索进一步对反应路径进行分类。但VARxMD目前的反应分析针对的是某一确定条件下单一的ReaxFF MD模拟轨迹,利用VARxMD分析获得一次模拟的完整反应列表需要消耗大量计算资源和时间。本文提出基于数据库来储存VARxMD反应分析结果数据,基于数据库检索进一步分析反应的思路,并采用MVVM(model-view-view model)的系统设计模式、结合渐进式框架Vue.js建立了ReaxFF MD模拟的化学反应数据系统ReaxMDDB(reaction database of ReaxFF MD simulation)。系统应用于多个RP-3模型热解和氧化模拟反应数据的结果表明:该系统不仅实现了多个ReaxFF MD模拟的详细反应的统一分析和化学反应的2D分子结构显示,而且可永久保存模拟获得的反应数据集以备后续进一步分析反应机理。ReaxMDDB具有很好的通用性,为认识不同反应模拟所揭示的共性化学反应机理提供了方便的平台。展开更多
可再生能源出力的波动性、间歇性、用户电力负荷的随机不确定性,使微电网的能量调度极具挑战性.为此,该文提出激励竞争双深度Q网络(motivation dueling double deep Q-network,简称MD3QN)算法,对微电网能量进行协调优化.仿真分析结果表...可再生能源出力的波动性、间歇性、用户电力负荷的随机不确定性,使微电网的能量调度极具挑战性.为此,该文提出激励竞争双深度Q网络(motivation dueling double deep Q-network,简称MD3QN)算法,对微电网能量进行协调优化.仿真分析结果表明:采用MD3QN算法对微电网进行能量调度,能实现削峰填谷,使微电网的经济效益最大化;相对于其他4种算法,MD3QN算法具有更高的综合性能.因此,MD3QN算法具有有效性.展开更多
Analysis of stock recruitment (SR) data is most often done by fitting various SR relationship curves to the data. Fish population dynamics data often have stochastic variations and measurement errors, which usually re...Analysis of stock recruitment (SR) data is most often done by fitting various SR relationship curves to the data. Fish population dynamics data often have stochastic variations and measurement errors, which usually result in a biased regression analysis. This paper presents a robust regression method, least median of squared orthogonal distance (LMD), which is insensitive to abnormal values in the dependent and independent variables in a regression analysis. Outliers that have significantly different variance from the rest of the data can be identified in a residual analysis. Then, the least squares (LS) method is applied to the SR data with defined outliers being down weighted. The application of LMD and LMD based Reweighted Least Squares (RLS) method to simulated and real fisheries SR data is explored.展开更多
文摘基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化学反应列表,通过物种检索进一步对反应路径进行分类。但VARxMD目前的反应分析针对的是某一确定条件下单一的ReaxFF MD模拟轨迹,利用VARxMD分析获得一次模拟的完整反应列表需要消耗大量计算资源和时间。本文提出基于数据库来储存VARxMD反应分析结果数据,基于数据库检索进一步分析反应的思路,并采用MVVM(model-view-view model)的系统设计模式、结合渐进式框架Vue.js建立了ReaxFF MD模拟的化学反应数据系统ReaxMDDB(reaction database of ReaxFF MD simulation)。系统应用于多个RP-3模型热解和氧化模拟反应数据的结果表明:该系统不仅实现了多个ReaxFF MD模拟的详细反应的统一分析和化学反应的2D分子结构显示,而且可永久保存模拟获得的反应数据集以备后续进一步分析反应机理。ReaxMDDB具有很好的通用性,为认识不同反应模拟所揭示的共性化学反应机理提供了方便的平台。
文摘可再生能源出力的波动性、间歇性、用户电力负荷的随机不确定性,使微电网的能量调度极具挑战性.为此,该文提出激励竞争双深度Q网络(motivation dueling double deep Q-network,简称MD3QN)算法,对微电网能量进行协调优化.仿真分析结果表明:采用MD3QN算法对微电网进行能量调度,能实现削峰填谷,使微电网的经济效益最大化;相对于其他4种算法,MD3QN算法具有更高的综合性能.因此,MD3QN算法具有有效性.
文摘Analysis of stock recruitment (SR) data is most often done by fitting various SR relationship curves to the data. Fish population dynamics data often have stochastic variations and measurement errors, which usually result in a biased regression analysis. This paper presents a robust regression method, least median of squared orthogonal distance (LMD), which is insensitive to abnormal values in the dependent and independent variables in a regression analysis. Outliers that have significantly different variance from the rest of the data can be identified in a residual analysis. Then, the least squares (LS) method is applied to the SR data with defined outliers being down weighted. The application of LMD and LMD based Reweighted Least Squares (RLS) method to simulated and real fisheries SR data is explored.
