本文旨在利用流体体积(Volume of Fluid,VOF)方法捕捉和界面重构,对单个三维气泡在搅拌槽中的运动进行了数值模拟,研究两相相互作用过程中气泡在搅拌槽中的运动及变形。在考虑表面张力和重力的情况下,实时计算了质量和动量守恒方程。压...本文旨在利用流体体积(Volume of Fluid,VOF)方法捕捉和界面重构,对单个三维气泡在搅拌槽中的运动进行了数值模拟,研究两相相互作用过程中气泡在搅拌槽中的运动及变形。在考虑表面张力和重力的情况下,实时计算了质量和动量守恒方程。压力-速度耦合通过SIMPLE方案实现,界面重构采用几何重构PLIC方案。本文分析了在搅拌槽中搅拌速度、气泡尺寸、表面张力、密度比、气泡初始位置对气泡运动与变形的影响。结果表明,搅拌产生的液体流动能够改变气泡的形状,而增加搅拌速度则能加速气泡的运动和变形过程;表面张力能够维持气泡的形状,阻止其发生变形;气泡初始尺寸与密度比影响气泡的速度,初始尺寸与密度比越大,速度越大,变形越明显;气泡的初始位置对气泡的运动轨迹和变形有影响,距离搅拌轴越近,所受液体流动的作用力逐渐增大,导致气泡的变形更加显著,到达搅拌区域的时刻更早。本文研究结果可对优化浮选工艺参数,提高矿物浮选效率提供理论参考依据。展开更多
Based on nonequilibrium Green's function method in combination with density functional theory, we study the electronic transport properties of dipyrimidinyl-diphenyl molecules embedded in a carbon atomic chain san...Based on nonequilibrium Green's function method in combination with density functional theory, we study the electronic transport properties of dipyrimidinyl-diphenyl molecules embedded in a carbon atomic chain sandwiched between zigzag graphene nanoribbon and different edge geometries C_2N-h2D electrodes. Compared with the graphene electrodes, the C_2N-h2D electrode can cause rectifying and negative differential resistance effects.For C_2N-h2D with zigzag edges, a more remarkable negative differential resistance phenomenon appears, whereas armchair-edged C_2N-h2D can give rise to much better rectifying behavior. These results suggest that this system can be potentially useful for designs of logic and memory devices.展开更多
The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function...The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.展开更多
文摘本文旨在利用流体体积(Volume of Fluid,VOF)方法捕捉和界面重构,对单个三维气泡在搅拌槽中的运动进行了数值模拟,研究两相相互作用过程中气泡在搅拌槽中的运动及变形。在考虑表面张力和重力的情况下,实时计算了质量和动量守恒方程。压力-速度耦合通过SIMPLE方案实现,界面重构采用几何重构PLIC方案。本文分析了在搅拌槽中搅拌速度、气泡尺寸、表面张力、密度比、气泡初始位置对气泡运动与变形的影响。结果表明,搅拌产生的液体流动能够改变气泡的形状,而增加搅拌速度则能加速气泡的运动和变形过程;表面张力能够维持气泡的形状,阻止其发生变形;气泡初始尺寸与密度比影响气泡的速度,初始尺寸与密度比越大,速度越大,变形越明显;气泡的初始位置对气泡的运动轨迹和变形有影响,距离搅拌轴越近,所受液体流动的作用力逐渐增大,导致气泡的变形更加显著,到达搅拌区域的时刻更早。本文研究结果可对优化浮选工艺参数,提高矿物浮选效率提供理论参考依据。
基金the National Natural Science Foundation of China under Grant No 11004156the Science and Technology Star Project of Shaanxi Province under Grant No 2016KJX-45the Graduate Innovation Foundation of Xi’an Polytechnic University under Grant No chx201880
文摘Based on nonequilibrium Green's function method in combination with density functional theory, we study the electronic transport properties of dipyrimidinyl-diphenyl molecules embedded in a carbon atomic chain sandwiched between zigzag graphene nanoribbon and different edge geometries C_2N-h2D electrodes. Compared with the graphene electrodes, the C_2N-h2D electrode can cause rectifying and negative differential resistance effects.For C_2N-h2D with zigzag edges, a more remarkable negative differential resistance phenomenon appears, whereas armchair-edged C_2N-h2D can give rise to much better rectifying behavior. These results suggest that this system can be potentially useful for designs of logic and memory devices.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11004156 and 11547172the Science and Technology Star Project of Shaanxi Province under Grant No 2016KJXX-45
文摘The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons（AGNRs）with different widths are investigated by applying the non-equilibrium Green＇s function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.
