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
TG-DTG and DTA determination indicated that ignition temperature of anthracite was lowered from 458℃ to 405℃ by addition of 10% catalyst Fe2O3.Based on the nature of anthracite ignition temperature,pyrolysis convers...TG-DTG and DTA determination indicated that ignition temperature of anthracite was lowered from 458℃ to 405℃ by addition of 10% catalyst Fe2O3.Based on the nature of anthracite ignition temperature,pyrolysis conversion and pyrolysis gas composition during the catalytic combustion were examined.The results showed that with Fe2O3 addition anthracite pyrolysis conversion was 3.0% at 405℃ and components with higher heating value increased in the pyrolysis gas.However,without Fe2O3 addition pyrolysis conversion was 1.8% at ignition temperature.It could be concluded that the heat from the homogeneous combustion of catalytic combustion was higher than that of non-catalytic combustion.TG-DTG indicated combustion conversion of 10 % at ignition.SEM images of chars indicated rough surface of char with plenty of small pores.BET of char from catalytic combustion was 170 m2·g-1 while BET of char from non-catalytic combustion was only 128 m2·g-1,which could be the main reason for lowering ignition temperature.The results from oxygen adsorption experiment showed increased oxygen content of coal with catalyst addition,which caused faster oxygen adsorption at a lower temperature and shortened the time to get required oxygen concentration and heat accumulation for ignition,thus the ignition temperature was lowered.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TG-DTG and DTA determination indicated that ignition temperature of anthracite was lowered from 458℃ to 405℃ by addition of 10% catalyst Fe2O3.Based on the nature of anthracite ignition temperature,pyrolysis conversion and pyrolysis gas composition during the catalytic combustion were examined.The results showed that with Fe2O3 addition anthracite pyrolysis conversion was 3.0% at 405℃ and components with higher heating value increased in the pyrolysis gas.However,without Fe2O3 addition pyrolysis conversion was 1.8% at ignition temperature.It could be concluded that the heat from the homogeneous combustion of catalytic combustion was higher than that of non-catalytic combustion.TG-DTG indicated combustion conversion of 10 % at ignition.SEM images of chars indicated rough surface of char with plenty of small pores.BET of char from catalytic combustion was 170 m2·g-1 while BET of char from non-catalytic combustion was only 128 m2·g-1,which could be the main reason for lowering ignition temperature.The results from oxygen adsorption experiment showed increased oxygen content of coal with catalyst addition,which caused faster oxygen adsorption at a lower temperature and shortened the time to get required oxygen concentration and heat accumulation for ignition,thus the ignition temperature was lowered.
