昆明理工大学学报（自然科学版）
昆明理工大學學報（自然科學版）
곤명리공대학학보（자연과학판）
JOURNAL OF KUNMING UNIVERSITY OF SCIENCE AND TECHNOLOGY（SCIENCE AND TECHNOLOGY）
2014年
4期
8-15
,共8页
室温熔盐%BpyBF4%水%分子动力学%输运性质%径向分布函数%粘度%电导率
室溫鎔鹽%BpyBF4%水%分子動力學%輸運性質%徑嚮分佈函數%粘度%電導率
실온용염%BpyBF4%수%분자동역학%수운성질%경향분포함수%점도%전도솔
room temperature molten salt%[Bpy]BF4%water%molecular dynamics%transport property%radial distribution functions%viscosity%conductivity
采用分子动力学模拟方法研究了298.15 K、0.1 MPa下摩尔分数为0.05～0.95的水对室温熔盐1-丁基吡啶四氟硼酸（[Bpy]BF4）结构与性质的影响．获得了体系的径向分布函数、配位数和空间分布函数等微观结构及其密度、自扩散系数、电导率和粘度等物理化学性质．模拟密度与实验结果符合很好；体系中各组分间的径向分布函数和配位数均随水摩尔分数的增加有规律的变化；获得了各组分之间的三维空间分布情况；随水摩尔分数的增加，阴阳离子之间的相互作用被削弱，同时水与阴离子、阳离子及水分子之间的相互作用逐渐增强，水、阴离子和阳离子的自扩散系数增大，体系粘度降低，电导率升高．研究工作揭示了水对[Bpy]BF4中各组分的存在形式、相互作用及其对体系物理化学及输运性质的影响，为其在冶金与材料制备方面的应用提供理论依据和参考．
採用分子動力學模擬方法研究瞭298.15 K、0.1 MPa下摩爾分數為0.05～0.95的水對室溫鎔鹽1-丁基吡啶四氟硼痠（[Bpy]BF4）結構與性質的影響．穫得瞭體繫的徑嚮分佈函數、配位數和空間分佈函數等微觀結構及其密度、自擴散繫數、電導率和粘度等物理化學性質．模擬密度與實驗結果符閤很好；體繫中各組分間的徑嚮分佈函數和配位數均隨水摩爾分數的增加有規律的變化；穫得瞭各組分之間的三維空間分佈情況；隨水摩爾分數的增加，陰暘離子之間的相互作用被削弱，同時水與陰離子、暘離子及水分子之間的相互作用逐漸增彊，水、陰離子和暘離子的自擴散繫數增大，體繫粘度降低，電導率升高．研究工作揭示瞭水對[Bpy]BF4中各組分的存在形式、相互作用及其對體繫物理化學及輸運性質的影響，為其在冶金與材料製備方麵的應用提供理論依據和參攷．
채용분자동역학모의방법연구료298.15 K、0.1 MPa하마이분수위0.05～0.95적수대실온용염1-정기필정사불붕산（[Bpy]BF4）결구여성질적영향．획득료체계적경향분포함수、배위수화공간분포함수등미관결구급기밀도、자확산계수、전도솔화점도등물이화학성질．모의밀도여실험결과부합흔호；체계중각조분간적경향분포함수화배위수균수수마이분수적증가유규률적변화；획득료각조분지간적삼유공간분포정황；수수마이분수적증가，음양리자지간적상호작용피삭약，동시수여음리자、양리자급수분자지간적상호작용축점증강，수、음리자화양리자적자확산계수증대，체계점도강저，전도솔승고．연구공작게시료수대[Bpy]BF4중각조분적존재형식、상호작용급기대체계물이화학급수운성질적영향，위기재야금여재료제비방면적응용제공이론의거화삼고．
The structure and properties of room temperature molten salts 1-butylpyridinium tetrafluoroborate ([Bpy]BF4)with different molar fraction of water between 0.05 ~0.95 are studied by molecular dynamics simulation at 298.1 5 K and 0.1 MPa.The densities,radial distribution functions,coordination number,spatial distribution functions,self-diffusion coefficients,conductivities and vis cosities of system are then obtained and analyzed.The simulation results show that the simulated densities agree well with the experimental results.The radial distribution functions and coordination number of different components regularly change in the systems. The spatial distribution functions are visualized to depict the microstructures of different components in the system.The interaction between the cation and anion become weaker while the interaction of water with anion, cation and other water molecules increase respectively.With the increa sing of water mole fraction,the self-diffusion coefficients of the water,cation and anion increases,the viscosity decreases and the conductivity increases.The effects of water on the forms of ions,different components of interactions and transport properties are revealed in [Bpy]BF4 ,which provides theoretical basis for application of ionic liquids in metallurgy and material preparation.
