清华大学物理系在原子分子结构、光谱及动力学研究方面的新进展

该文简短的描述了清华大学物理系的部分老师最近几年在原子分子结构、光谱及动力学领域的研究进展.     

Creation of ultracold molecules from a Fermi gas of atoms

Following the realization of Bose-Einstein condensates in atomic gases, an experimental challenge is the production of molecular gases in the quantum regime. A promising approach is to create the molecular gas directly from an ultracold atomic gas; for example, bosonic atoms in a Bose-Einstein condensate have been coupled to electronic ground-state molecules through photoassociation or a magnetic field Feshbach resonance. The availability of atomic Fermi gases offers the prospect of coupling fermionic atoms to bosonic molecules, thus altering the quantum statistics of the system. Such a coupling would be closely related to the pairing mechanism in a fermionic superfluid, predicted to occur near a Feshbach resonance. Here we report the creation and quantitative characterization of ultracold 40K2 molecules. Starting with a quantum degenerate Fermi gas of atoms at a temperature of less than 150 nK, we scan the system over a Feshbach resonance to create adiabatically more than 250,000 trapped molecules; these can be converted back to atoms by reversing the scan. The small binding energy of the molecules is controlled by detuning the magnetic field away from the Feshbach resonance, and can be varied over a wide range. We directly detect these weakly bound molecules through their radio-frequency photodissociation spectra; these probe the molecular wavefunction, and yield binding energies that are consistent with theory.     

石墨烯纳米压痕实验的分子动力学模拟

我们基于分子动力学(Molecular Dynamics), 建立了石墨烯纳米压痕实验的数值模型, 以模拟压痕实验过程, 得到典型实验过程的力-位移曲线, 并进而讨论压头下压速度, 压头半径以及边界条件等因素对实验结果的影响. 论文测得石墨烯弹性模量为1 TPa, 强度为240 GPa. 加载过程中, 压头加载到临界压入深度hc时, 石墨烯试件在压头处撕裂破坏. 给定最大压入深度, 对石墨烯进行加载—卸载—再加载试验, 发现当最大压入深度h_max小于h_c时, 石墨烯发生的是完全弹性变形; 当最大压入深度h_max大于h_c时, 卸载和再加载过程中石墨烯能基本恢复原貌, 但仍有少数C—C键较长而无法恢复, 成为石墨烯再加载时的破坏起点, 石墨烯的破坏力和位移都显著下降. 另外, 还发现大于0.05 nm/ps的压头速度和压头半径对石墨烯临界压入深度和破坏力都有显著影响.     

单层石墨烯温度效应的分子动力学模拟

在不同温度条件（0 K-3000K）下,采用AIREBO势函数对单层石墨烯薄膜的弛豫性能和拉伸性能进行分子动力学模拟,研究单层石墨烯在弛豫过程中温度效应对其原子结构的影响以及单层石墨烯在拉伸过程中力学性能与温度效应的关系.研究结果表明：单层石墨烯的弛豫性能和拉伸性能均对温度具有很强的依赖性.理想状态下,单层石墨烯的弛豫是一个原子结构的动态平衡过程,随着温度升高,石墨烯稳定性降低,弛豫过程中原子的波动起伏变得不规则和剧烈起来.在温度从0K上升到3000K的过程中,单层石墨烯的拉伸强度、拉伸极限应变和弹性模量值均呈现下降趋势,且锯齿型石墨烯的弹性模量对温度的依赖程度比扶手椅型大,薄膜的拉伸随温度变化表现出不同的破坏形态.     

H2O分子在石墨烯扶手型边缘吸附的研究

类似石墨表面,石墨烯可以吸附和脱附各种原子和分子,石墨烯比石墨具有更大表面积,因此,石墨烯的表面性能被广泛关注. 然而较少被关注的是石墨烯边缘C原子的性能. 石墨烯边缘C原子由于存在未配对的电子,因此具有更强的反应活性. 本文采用了SelfConsistentCharge Density Functional Tight Binding(SCCDFTB)方法对H2O分子在石墨烯扶手型边缘的吸附现象进行了研究. 研究发现,石墨烯边缘的峰位C原子具有很好的吸附性,吸附能大约为-0.109~-0.768     

水溶液中石墨烯剥离的分子动力学模拟

通过分子动力学模拟方法研究柔性石墨烯在水溶液中剥离的热力学机制。为了表征石墨烯与水溶剂之间的相互作用,研究了石墨烯周围水溶剂的结构性质;通过施加外力的方法剥离石墨模型中最外层的石墨烯,计算剥离过程中体系自由能的变化,并对剥离过程中微观结构变化以及石墨烯周围水溶剂结构性质进行分析。结果表明:石墨烯与水之间的相互作用较小;剥离石墨烯需要克服一定的能垒;石墨烯之间的相互作用决定了自由能能垒的大小,溶剂诱导的贡献对剥离起到促进作用;受限区域内的水溶剂分子对剥离起到重要的作用。     

Controlling inelastic light scattering quantum pathways in graphene

Inelastic light scattering spectroscopy has, since its first discovery, been an indispensable tool in physical science for probing elementary excitations, such as phonons, magnons and plasmons in both bulk and nanoscale materials. In the quantum mechanical picture of inelastic light scattering, incident photons first excite a set of intermediate electronic states, which then generate crystal elementary excitations and radiate energy-shifted photons. The intermediate electronic excitations therefore have a crucial role as quantum pathways in inelastic light scattering, and this is exemplified by resonant Raman scattering and Raman interference. The ability to control these excitation pathways can open up new opportunities to probe, manipulate and utilize inelastic light scattering. Here we achieve excitation pathway control in graphene with electrostatic doping. Our study reveals quantum interference between different Raman pathways in graphene: when some of the pathways are blocked, the one-phonon Raman intensity does not diminish, as commonly expected, but increases dramatically. This discovery sheds new light on the understanding of resonance Raman scattering in graphene. In addition, we demonstrate hot-electron luminescence in graphene as the Fermi energy approaches half the laser excitation energy. This hot luminescence, which is another form of inelastic light scattering, results from excited-state relaxation channels that become available only in heavily doped graphene.     

二能级原子与光场相互作用模型的流方程解法

利用Wegner流方程方法在平均场近似下研究了二能级原子与光场相互作用系统的本征值与本征函数。由于在幺正变换下产生了新的高阶相互作用项,利用平均场近似手段得到了系统参数随流参数变化的流方程。当具有哈密顿量H(l)的流参数l→∞时,系统中的耦合项参数趋于0,非耦合项参数趋于稳定值。最后,利用流方程方法求出了原子自旋的关联函数。     

A fluid dynamics route for producing graphene and its analogues

A novel fluid dynamics route for scalable and efficient production of graphene and its analogues is demonstrated. Atomic force microscopy and transmission electron microscopy analyses strongly suggest that the bulk layered materials （graphite, BN, MoS2, and WS2） are efficiently exfoliated into individual layers containing mono-and few-layer nanosheets. Computational fluid dynamics analysis indicates that multiple fluid dynamics events are responsible for efficient exfoliation. Cavitation and pressure release can generate normal force for exfoli- ation. The velocity gradient-induced viscous shear stress, the turbulence-induced Reynolds shear stress, and shear effects stemmed from turbulence and flow channel-induced collisions can generate lateral force for exfoliation, resulting in theses bulk layered materials self-exfoliation down to single or few layers through their intrinsically lateral self-lubricating ability.     

Laser induced photoemission electron and the generation of high Rydberg states of atoms and molecules

Laser induced photoemission electron was produced by directing 532 nm and/or 355 nm onto stainless steel plate on a time of flight mass spectrometer. Multiple charged ions and high Rydberg states of atoms or molecules were successfully generated by impacts of the photoemission electrons. The high Rydberg states ( n ～40-100) thus produced were separated from ions, produced by direct electron impact ionization, by a 3 V DC electric field and then ionized by a delayed pulsed HV electric field in a ZEKE-PFI manner. Relationship between generation/property of high Rydberg states of atoms/molecules and experimental conditions could be investigated. Relationship between the electron accelerating voltage and high Rydberg states of Ar was described.     

石墨烯纳米带热导率的分子动力学模拟

采用非平衡态分子动力学方法研究了石墨烯纳米带的热导率随温度变化的关系.通过在纳米带长度方向上施加周期性边界条件,利用Tersoff作用势和Fourier定律计算热导率.由于模拟尺寸较小时热导率随纳米带长度的增加而单调增加,为了减小长度对石墨烯纳米带热导率的影响,采用倒数拟合的方法消除了尺寸效应.模拟结果表明,石墨烯纳米带热导率随温度升高逐渐减小,这与高温下Umklapp散射作用的增强有关.结果还表明,在实际宽度近似相等的条件下,锯齿形纳米带的热导率明显高于扶手椅形,且对相同类型的纳米带,其热导率随宽度的增加而增加,表明纳米带的手性和宽度是影响石墨烯纳米带导热性能的重要参数.     

铝镁合金中溶质分布形态的分子动力学研究

文章运用分子动力学方法,模拟了三维条件下铝镁合金中刃型位错和溶质原子间的相互作用.在静态弛豫条件下,溶质原子聚集在位错线周围,其密度随着离位错线距离的增加而减小.当给体系施加一定的应变量后,溶质原子相对于位错线的偏聚效应随着应变速率的增大而减小.位错和溶质原子间的交互作用存在有效钉扎、动态应变时效和脱钉3种形式.     

基于分子动力学的镁橄榄石表面分子吸附与溶解研究

采用分子动力学模拟方法研究了镁橄榄石(Mg2SiO4)表面的吸附特性和溶解过程.计算了H2O、CO2在Mg2SiO4(O10)表面的吸附能、径向分布函数、解吸附能量壁垒,探讨了Mg2SiO4(010)表面上Mg2+、Si4+在纯水和离子浓度为1 mol/L 的NaCl、KCl、CaCl2、H3OCl、Na2CO3溶液中...     

基于分子动力学的不同沥青分子自愈机制分析

对沥青材料自愈合机理的探究是评价沥青愈合潜力的关键因素之一,这对于预测沥青的疲劳寿命有着关键性作用。为了探究沥青材料的自愈合性能,本文基于分子动力学模拟,利用Materials Studio软件建立基质沥青、SBS改性沥青、老化沥青以及老化SBS改性沥青的三维微裂缝模型,并通过密度分析,相对浓度分布以及自由体积分数等方法,分析自愈合模型的愈合情况。结果表明,SBS改性剂对沥青的自愈有一定的促进作用,老化对沥青的自愈有一定的抑制作用,四种沥青的自愈潜力从大到小依次为SBS改性沥青、基质沥青、老化后SBS改性沥青以及老化沥青。     

Conformational dynamics of individual DNA molecules during gel electrophoresis

Gel electrophoresis is widely used in molecular biology to separate DNA molecules according to their sizes. The physical basis of this size separation is, however, poorly understood. Here we report observations of individual, fluorescently stained DNA molecules as they migrate during various kinds of gel electrophoresis. Their movement, under the influence of either a steady electric field or a pulsed-field, is characterized by cycles of elongation and contraction. Initially relaxed coils of DNA lengthen into 'hook-shaped' configurations which temporarily 'hang-up' on obstacles in the gel matrix before sliding off, contracting and entering another cycle. The effects of a new electrophoresis technique, termed 'pulse-oriented electrophoresis', which allows the effective angle of the electric field, and hence the molecular orientation of DNA, to be varied without electrode rearrangement, are also studied. In this case the DNA adopts a 'staircase' configuration showing that the net orientation in a direction is given by the vector sum of the pulses used.