Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynam...Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynamics(MD)methods,provide powerful tools for the design of solid-state electrolytes.The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures.However,it relies on simulations at temperatures much higher than working temperature.This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark.We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV.The calculated diffusion barrier is 0.31 eV from both methods.The diffusion coefficients at room temperature are 4.3×10^(-9) cm^(2)⋅s^(−1) and 2.2×10^(-9) cm^(2)⋅s^(−1),respectively,from the NEB and MD methods.Our results justify the reliability of the MD method,even though high temperature simulations have to be employed to overcome the limitation on simulation time.展开更多
目的基于不同频率下全身振动疗法(whole body vibration,WBV)对不随意运动型脑瘫粗大运动及步行功能的影响,为后续WBV临床推广提供参考意义。方法选取2021年10月至2022年11月在西南医科大学附属医院康复医学科门诊和/或入院6~12岁不随...目的基于不同频率下全身振动疗法(whole body vibration,WBV)对不随意运动型脑瘫粗大运动及步行功能的影响,为后续WBV临床推广提供参考意义。方法选取2021年10月至2022年11月在西南医科大学附属医院康复医学科门诊和/或入院6~12岁不随意运动型脑瘫60例,按随机数字表法分为对照组(n=20)、(25±5)Hz组(n=20)及(35±5)Hz组(n=20)。3组均进行常规康复训练,(25±5)Hz组额外接受振动频率为(25±5)Hz的WBV,(35±5)Hz组接受(35±5)Hz的WBV,3组均治疗8周。在治疗前后对3组患儿使用Berg平衡量表(Berg Balance Scale,BBS)、起立-行走计时测试(Time to Up and Go Test,TUGT)、粗大运动功能测试量表(Gross Motor Function Measure-88,GMFM-88)及足印分析法评定疗效。结果治疗后3组患儿各项评分指标均优于治疗前(P<0.001);其中(35±5)Hz组BBS评分(F=12.502)、TUGT(F=8.211)、GMFM-88的D区、E区评分(F=12.802、8.505)、跨步长(F=12.279)、步宽(F=13.582)及1 min步行距离(F=12.619)均优于(25±5)Hz组及对照组(P<0.05或P<0.01);(25±5)Hz组疗效优于对照组(P<0.05或P<0.01)。结论WBV可提高不随意运动型脑瘫儿童躯干控制、改善其下肢粗大运动及步行功能,且(35±5)Hz的WBV疗效优于(25±5)Hz的WBV。展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos.12164019,11991060,12088101,and U1930402)the Natural Science Foundation of Jiangxi Province of China (Grant No.20212BAB201017).
文摘Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynamics(MD)methods,provide powerful tools for the design of solid-state electrolytes.The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures.However,it relies on simulations at temperatures much higher than working temperature.This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark.We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV.The calculated diffusion barrier is 0.31 eV from both methods.The diffusion coefficients at room temperature are 4.3×10^(-9) cm^(2)⋅s^(−1) and 2.2×10^(-9) cm^(2)⋅s^(−1),respectively,from the NEB and MD methods.Our results justify the reliability of the MD method,even though high temperature simulations have to be employed to overcome the limitation on simulation time.
文摘目的基于不同频率下全身振动疗法(whole body vibration,WBV)对不随意运动型脑瘫粗大运动及步行功能的影响,为后续WBV临床推广提供参考意义。方法选取2021年10月至2022年11月在西南医科大学附属医院康复医学科门诊和/或入院6~12岁不随意运动型脑瘫60例,按随机数字表法分为对照组(n=20)、(25±5)Hz组(n=20)及(35±5)Hz组(n=20)。3组均进行常规康复训练,(25±5)Hz组额外接受振动频率为(25±5)Hz的WBV,(35±5)Hz组接受(35±5)Hz的WBV,3组均治疗8周。在治疗前后对3组患儿使用Berg平衡量表(Berg Balance Scale,BBS)、起立-行走计时测试(Time to Up and Go Test,TUGT)、粗大运动功能测试量表(Gross Motor Function Measure-88,GMFM-88)及足印分析法评定疗效。结果治疗后3组患儿各项评分指标均优于治疗前(P<0.001);其中(35±5)Hz组BBS评分(F=12.502)、TUGT(F=8.211)、GMFM-88的D区、E区评分(F=12.802、8.505)、跨步长(F=12.279)、步宽(F=13.582)及1 min步行距离(F=12.619)均优于(25±5)Hz组及对照组(P<0.05或P<0.01);(25±5)Hz组疗效优于对照组(P<0.05或P<0.01)。结论WBV可提高不随意运动型脑瘫儿童躯干控制、改善其下肢粗大运动及步行功能,且(35±5)Hz的WBV疗效优于(25±5)Hz的WBV。
