Results 31 to 40 of about 4,472,853 (164)
Rare Metals, Volume 45, Issue 3, March 2026.ABSTRACT As a promising alternative to sluggish Li2CO3‐based Li‐CO2 electrochemistry, Li2C2O4 offers a favorable 2e− discharge pathway, yet its selective formation and reversible decomposition remain debated. Herein, we propose a nonmetal‐metal synergistic catalyst—B‐Ti coregulated layered transition metal boride Ti18B18O9/graphene (B‐Ti/TiBOG)—to ...
Qiong Peng +8 more
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四川大学学报. 自然科学版, 2015 本文应用分子动力学（MD）模拟方法,研究耐热炸药六硝基茋（HNS）与常用高聚物粘结剂三元乙丙橡胶（EP-35型）所构成的HNS/EP-35高聚物粘结炸药（PBXs）的力学性能随温度和高聚物浓度而变化的规律.结果表明,添加高聚物于主体炸药中,拉伸模量和剪切模量减小,表明刚性减小,弹性增大;为考察温度对力学性能的影响及机理,在298K550K范围完成对HNS/EP-35PBX的MD模拟.力学分析表明,随温度增加HNS/EP-35的弹性模量呈抛物线变化规律,归因于EP-35分子链的运动及其构象随温度的变化.
陈芳 +5 more
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Gongye shui chuli, 2020 采用共沉淀法制备Fe3O4@SBc复合材料，通过扫描电镜（SEM）、X-射线晶体衍射（XRD）、红外光谱（IR）和磁滞回线（VSM）表征复合材料Fe3O4@SBc的物化性质，考察溶液pH、吸附剂添加量等因素对复合材料Fe3O4@SBc吸附效果的影响，并进行等温吸附模型和吸附动力学拟合。结果表明，污泥生物炭（SBc）表面成功负载Fe3O4纳米粒子，Fe3O4@SBc复合材料具有超顺磁性，可利用外加磁场快速分离。Fe3O4@SBc复合材料比表面积为394.48 m2/g，平均孔径33.24 nm ...
王向辉 +8 more
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Rare Metals, Volume 45, Issue 3, March 2026.ABSTRACT Biomass‐derived quinones are promising green and sustainable cathode materials for sodium‐ion batteries (SIBs), yet their practical application is hindered by poor cycling stability due to dissolution in conventional electrolytes. Herein, we demonstrate that sodiumation is an effective strategy to enhance both rate capability and cycling ...
Xinyue Zhu +4 more
wiley +1 more source
C60/十八烷酸Langmuir-Blodgett膜滑动摩擦机制的分子动力学模拟
四川大学学报. 自然科学版, 2009 采用分子动力学方法模拟研究了 C60/十八烷酸 Langmuir-Blodgett（LB）单层膜混合系统的滑动摩擦行为.模拟结果显示:与纯的十八烷酸单层 LB 膜系统相比,含有 C60分子的混合系统具有更低的剪切压.分析结果表明,在滑动过程中,C60分子被局域在由长链分子形成的空穴里,并且在整个滑动过程中发生滚动振荡行为;系统间的摩擦力主要来自于 C60分子与十八烷酸单层膜之间的作用力,而十八烷酸单层膜与十八烷酸单层膜之间的作用力很微弱.
张兆慧 +5 more
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Shuitu Baochi Xuebao, 2021 土壤水力参数是土壤水分和污染物迁移等陆面过程数值模拟的重要基础参数。为探明关中平原农田土壤水力参数空间分异特征，建立空间分布预测模型，在关中平原网格布设124个样点，采集根层0-20 cm原状和扰动土壤样品，利用van Genuchten模型拟合获取土壤水分特征曲线，获得残余含水量（θr）、饱和含水量（θs）以及系数α和n等土壤水力参数。采用经典统计学、地统计学和结构方程方法分析了θr、θs、α和n的空间变异特征及影响因子，建立了水力参数传递函数预测模型。结果表明：θr和α为强变异，θs为中等变异 ...
牛晓倩 +4 more
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The configurational transition of polyelectrolyte chain confined in a cylinder(聚电解质链在柱状受限下的构象转变)
Zhejiang Daxue xuebao. Lixue ban, 2023 采用粗粒化分子动力学模拟方法，研究了受限于圆柱体内的聚电解质链的构象行为。通过计算链平均回旋半径、平均持久长度和平均形状因子等物理量，重点探究反离子价态、链刚性和受限孔径等对聚电解质链尺寸和构象转变的影响。结果表明，受限聚电解质链可形成稳定的棒状、球状、折叠链状和环状结构。尤其在三价反离子诱导下，半刚性聚电解质链可形成稳定的环状结构，并由切向相关函数表征。通过统计反离子分布，进一步探讨了聚电解质链和离子凝结的机制。同时讨论了环的成核和生长动力学特征 ...
高菊先(GAO Juxian) +2 more
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Rare Metals, Volume 45, Issue 3, March 2026.ABSTRACT The construction of p–n homojunctions represents a promising strategy for effective solar‐driven photocatalytic hydrogen evolution, owing to their inherent advantages of superior lattice matching and minimized charge transfer resistance. However, this approach remains largely unexplored.
Yueqiang Lin +6 more
wiley +1 more source
Gaoya dianqi, 2018 盆式绝缘子综合性能的提高通常难以兼顾,文中基于分子动力学模拟,通过纳米掺杂辅助设计出符合要求的复合材料,进而提高其热学和力学性能。首先,通过分子模拟软件建立环氧树脂及掺杂了3种碳纳米管（未封端、半封端、全封端）的环氧树脂复合材料模型,将其导入到LAMMPS进行计算。其次,基于Reax FF对其做密度优化,得到符合实际的合理空间结构。然后,采用静态常应变法计算了该4种模型的力学性能,采用非平衡态分子动力学方法获取4种模型的热导率。结果表明:掺杂全封端的碳纳米管使复合材料的力学性能提升26.5 ...
韩智云 +5 more
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Rare Metals, Volume 45, Issue 2, February 2026.ABSTRACT Developing low‐energy‐input electrocatalytic systems for efficient hydrogen production is crucial for advancing sustainable energy technologies. The overall hydrazine splitting (OHzS) has emerged as a promising strategy to reduce the overall energy consumption by replacing the sluggish oxygen evolution reaction.
Haozhou Chen +13 more
wiley +1 more source