采用密度泛函理论与分子动力学对聚甲基丙烯酸甲酯双折射性的理论计算

双折射性是各种光学材料的重要性能之一,具有高双折射率的光学材料在诸多研究及工业领域的应用越来越广泛.然而,作为常用的光学薄膜及光波导材料之一的聚合物材料的双折射性通常却很弱,只能通过实验对其双折射率进行大致的表征,缺乏对其双折射率的系统性理论计算,从而限制了提高聚合物双折射性的研究.本文建立了从聚合物的单体分子结构到多分子链的系统性的双折射率理论计算方法,并借助此方法研究了导致聚合物弱双折射性的限制因素.以聚甲基丙烯酸甲酯(PMMA)为研究对象,运用密度泛函理论研究了其本征双折射率,这里的本征双折射率是指分子链完全取向时其单体单元的双折射率.计算结果表明其本征双折射率高达0.0738左右,并且通过计算给出了PMMA单体单元的平均双折射率色散曲线.采用分子动力学方法研究了该聚合物(包含20个分子链)的材料双折射率.理论计算结果表明,尽管该聚合物具有较大的本征双折射率,但是由于聚合物中分子链取向度极低,聚合物材料最终表现出来的双折射率只有0.00052.本文建立的研究方法及研究结果为研究增强聚合物材料双折射性提供了理论依据.     

摩擦导致的聚合物表层微观结构改变

应用大规模分子动力学方法, 模拟了锥形探头在非晶态聚合物薄膜表面的滑动摩擦过程, 研究了摩擦导致的聚合物薄膜表层微观结构改变, 以及探头与基体间黏着作用、滑动速度和分子链长度对基体表层微观结构改变的影响. 当探头与基体之间为黏着作用时, 摩擦导致基体表面滑痕区域的键取向沿滑动方向重新取向, 导致表层分子链回转半径沿滑动方向伸长, 并且这些表层微观结构的改变程度随滑动速度的减小而增大. 在摩擦导致结构改变的过程中, 链端单体和链中单体的贡献作用不同, 形成了不同的分子链拉伸变形机制. 当样本缠结度较大或探头滑动速度较小时, 相比于链中单体, 探头对链端单体的拖曳作用使更多分子链发生拉伸变形. 研究还发现, 在探头与聚合物薄膜系统中, 使薄膜表层微观结构发生改变是摩擦能量耗散的重要途径.     

极化聚合物薄膜取向有序度及极化寿命的表征

研究了极化聚事物薄膜波导的退极化过程,提出了表征极化聚合物薄膜取向有序度和极化寿命的集成光学方法。采用集成光学中的棱镜耦合技术,测量极化前后聚合物薄膜光波导的各向异性有效折射率。通过求解各向异性介质光波导的模式本征方程,得到波导极化前后寻常光和非寻常光折射率的变化及其随时间衰减,进而得到取向有序度随时间的变化曲线。采用复合指数函数模型进行最小二乘曲线拟合,进而推测其极化寿命。实验中以键合型ＤＡＮＳ     

N/B掺杂石墨烯的光学与电学性质

石墨烯因其独特的化学成键结构而拥有出色的化学、热学、机械、电学、光学特性.由于石墨烯为零带隙材料,限制了其在纳电子学领域的发展.因此,为了拓宽石墨烯的应用范围,研究打开石墨烯带隙的方法显得尤为重要.本文构建了本征石墨烯、N掺杂石墨烯、B掺杂石墨烯三种模型,研究了本征石墨烯和不同掺杂浓度下的N/B掺杂石墨烯的能带结构、电子态密度及光学与电学性质,包括吸收谱、反射谱、折射率、电导率和介电函数等.研究结果显示:1)本征石墨烯费米能级附近的电子态主要是由C-2p轨道形成,而N/B掺杂石墨烯费米能级附近的电子态主要是由C-2p和N-2p/B-2p轨道杂化形成;2)N/B掺杂可以引起石墨烯费米能级、光学与电学性质的改变,且使狄拉克锥消失,进而打开石墨烯带隙;3)N/B掺杂可以引起石墨烯光学和电学性质的变化,且对吸收谱、反射谱、折射率、介电函数影响较大,而对电导率影响较小.本文的结论可为石墨烯在光电子器件中的应用提供理论依据.     

氧化多孔硅/聚合物复合膜的折射率

用Bruggeman模型理论，分析了氧化多孔硅/聚合物复合膜的等效折射率与多孔硅孔隙率、氧化度和嵌入率的关系.实验研究了嵌入PMMA材料的氧化多孔硅/聚合物膜的等效折射率.证实了在多孔硅中嵌入聚合物可使薄膜的光学参量保持稳定.     

向列相液晶分子结构与黏度关系研究及BPNN-QSAR模型建立

用于光学、微波通信调谐等器件的向列相液晶材料需要具备高响应速度来实现应用需求.液晶器件响应速度与液晶的旋转黏度、液晶的双折射率等因素相关.微波器件用向列相液晶,常采用大π-电子共轭体系、大极性基团来提高液晶分子的双折射率和介电各向异性,实现宽相位调制量,也因此增大了液晶材料黏度,影响了微波器件的响应速度.本文以液晶黏度因素为主线,对本课题组设计合成的42种向列相液晶在25℃时的黏度用旋转流变仪进行测试,从液晶化合物的结构角度分析影响液晶黏度的因素.首次建立向列相液晶分子结构与黏度的BPNN-QSAR定量构效模型,模型测试组预测值跟真实值之间的相关系数q²=0.607>0.5,说明模型可用于液晶化合物的黏度性能预测,并对影响黏度性能的分子结构描述符进行了探讨.从实际应用出发结合本课题研究,设计了两个系列7个大双折射率液晶分子, BPNN模型测试黏度量度小于同类型分子,实验测试值与模型测试值相近.     

纳米PIC-I分子聚集体的超辐射和Z-扫描研究

分子聚集体在非线性光学和集成光学等领域有潜在的应用前景。纳米结构一维染料分子J—聚集体有许多既不同于单个分子又不同于体材料的奇异性质，即超辐射和巨光学非线性。这种超辐射是由于在几个本征态内振于强度结合在一起，得到一巨跃迁偶极于，因而是超辐射的。跃迁速率与耦合分子个数N成正比。分子聚集体的J—吸收和超辐射发射是共振的。利用Z—扫描技术测量PIC在不同配比下的非线性折射率、非线性吸收系数和非线性极化率。观测到随着链长变短，样品的三阶非线性极化率增大。对这种非线性增强的机制进行了分析和讨论。     

偶氮分散红聚合物薄膜的Z扫描研究

采用单光束Z扫描技术对新型光学存储材料偶氮分散红聚合物的薄膜样品进行了测量。实验结果表明 ,该样品的非线性折射率为负值。为消除非线性吸收的影响 ,将实验所得有孔Z扫描曲线除以开孔Z扫描曲线进行了处理。从Z扫描曲线的实验数据处理得到这种新型偶氮分散红聚合物薄膜材料的非线性折射率为 :- 5 .5× 10 -6cm2 /W ,其值比常见无机非线性光学材料大 8～ 9个数量级 ,是一种很有应用前景的新型光学存储材料。最后 ,对这种偶氮聚合物薄膜具有大的非线性折射率的物理机制进行了分析。初步认为 :在线偏振光照射下 ,偶氮分子变为各向异性。这些类似液晶相的分子很好地关联在一起 ,分子的取向对外界扰动的响应是一种集体的效果 ,所以他们具有很大的非线性响应。     

用光纤白光干涉技术测量晶体的弹光系数

运用折射率椭球分析晶体的弹光效应,给出了三方晶系沿光轴方向的应力与折射率的变化关系.针对晶体的各向异性和折射率随应力变化很小的因素,利用白光干涉技术空间分辨率高的特点,将白光干涉技术拓展到研究各向异性材料的光学性质. 并对测量群折射率的光纤迈克尔逊白光干涉技术进行了改进.采用光栅位移传感器和全保偏光纤提高反射扫描镜的位移准确度.通过测量石英晶体在不同外力下折射率的变化情况,确定了晶体的弹光系数. 石英晶体的弹光系数P33和P13分别为0.110和0.279,其准确度达到0.001.     

一种同步研究透明材料折射率和动力学特性的实验方法

基于电磁加载装置CQ-4,建立了一种同步开展透明材料折射率和高压声速测量的实验方法.完成了聚甲基丙烯酸甲酯(PMMA)窗口材料14 GPa斜波压缩实验,利用多点双光源外差位移干涉测速仪(dual laser heterodyne velocimetry, DLHV),获得了PMMA样品后表面的速度历史曲线.速度曲线表现出明显的双波结构,表明PMMA样品出现了弹塑性转变.通过实验数据处理,一发实验同步获取了PMMA的折射率-粒子速度光学特性和拉氏声速-粒子速度动力学特性.     

The effect of mechanical drawing on optical and structural properties of nylon 6 fibres

The Pluta polarizing double-refracting interference microscope was attached to a mechanical drawing device to study the effect of cold drawing on the optical and structural properties of nylon 6 fibres. The microscope was used in its two positions for determining the refractive indices and birefringence of fibres. Different applied stresses and strain rates were obtained using the mechanical-drawing device. The effect of the applied stresses on the optical and physical parameters was investigated. The resulting optical parameters were utilized to investigate the polarizability per unit volume, the optical orientation factor, the orientation angle and the average work per chain. The refractive index and birefringence profiles were measured. Relationships between the average work per chain and optical parameters at different strains rates were determined. An empirical formula was deduced for these fibres. Micro-interferograms are given for illustration.     

Stress effects in prism coupling measurements of thin polymer films

Due to the increasingly important role of some polymers in optical waveguide technologies, precise measurement of their optical properties has become important. Typically, prism coupling to slab waveguides made of materials of interest is used to measure the relevant optical parameters. However, such measurements are often complicated by the softness of the polymer films when stress is applied to the prism to couple light into the waveguides. In this work, we have investigated the optical properties of three different polymers, polystyrene (PS), polymethyl-methacrylate (PMMA), and benzocyclobutane (BCB). For the first time, the dependence of the refractive index, film thickness, and birefringence on applied stress in these thin polymer films was determined by means of the prism coupling technique. Both symmetric trapezoid shaped and right-angle prisms were used to couple the light into the waveguides. It was found that trapezoid shaped prism coupling gives better results in these thin polymer films. The refractive index of PMMA was found to be in the range of 1.4869 up to 1.4876 for both TE and TM polarizations under the applied force, which causes a small decrease in the film thickness of up to 0.06 m. PMMA waveguide films were found not to be birefringent. In contrast, both BCB and PS films exhibit birefringence albeit of opposing signs. PACS 42.82.Et; 78.20.Ci; 78.20.Fm     

Effect of varying pore size of AAO films on refractive index and birefringence measured by prism coupling technique

Anodic aluminum oxide (AAO) films with different pore sizes were prepared to modulate the effective refractive index and birefringence. To investigate the relationship between the refractive index and the pore size of the AAO film, optical constants were obtained using a prism coupler with various lasers. With experimental results, the dispersion curve of alumina itself without pores was extracted using a theoretical anisotropic model. We demonstrated that AAO films could offer a wide range of refractive index and birefringence values for optical device applications. Furthermore, index profiles as a function of the thickness of the AAO films were obtained by inverse Wentzel-Kramer-Brillouin approximation to examine the optical homogeneity.     

Laser biascope for surface stress measurement of tempered glasses

The introduction of gas lasers has greatly increased the number of biascope applications. It has been found that optical waveguide effects caused by the refractive index gradient affected the biascope pattern but, provided that stress birefringence was distinguished, by analyser rotation, from intrinsic refractive index differences between guided modes, and that the birefringence and refractive index values were dissimilar, surface stress determination was possible. Birefringence and refraction patterns were recorded and compared for a variety of glasses.     

Improvement in mechanical and optical properties of vapour chopped vacuum evaporated PANI/PMMA composite thin film

PANI/PMMA composite was synthesized by emulsion polymerization pathway and the composite thin film was obtained by vacuum evaporation. The effect of vapour chopping and varying PMMA concentration was also studied. The FTIR spectra showed that the PANI/PMMA composite thin film deposited as a short chain oligomers. Increase in transmittance and decrease in refractive index was obtained with increasing concentration of PMMA, which further increased the adhesion and decreased intrinsic stress. The vapour chopping improved its optical as well as mechanical properties and produced smoother surface morphology. Increase of PMMA made the film more amorphous and does not change its band gap.     

Holographic recording in amorphous side-chain polymers: a comparison of two different design philosophies

Recently, Bieringer et al. [1] reported on the optical properties of liquid-crystalline side-chain polymers. These photoaddressable systems showed light-induced modulations Δn of their refractive index of up to 0.06. We present similar materials and compare them with a novel ansatz reaching birefringence levels of up to 0.2 [2]. This was achieved by donor–acceptor substitutions of the chromophores and by introducing a new type of second side chain. We discuss the different photophysical properties of the two materials under the point of view of potential applications. Received: 16 November 1998 / Revised version: 18 December 1998 / Published online: 7 April 1999     

Ellipsometric determination of the optical constants of glassy As2S3 thin films in the weak absorption region

The optical constants (the complex refractive index tensor and the geometrical thickness) of thin freshly prepared unannealed films from glassy chalcogenide As-S semiconductors with the stoichiometric formula As₂S₃ are calculated in the weak absorption region (λ = 0.6328 μm) based on multiangle ellipsometric measurements and taking into account the birefringence of optical waves in such films. The advantage of the approximation of an anisotropic uniaxial film is shown, the values of the ordinary and extraordinary refractive indices are determined, and the difference between them is found to be ∼5 × 10⁻³. Original Russian Text ? M.I. Kozak, V.N. Zhikharev, I.P. Studenyak, I.D. Seĭkovskĭ, 2006, published in Optika i Spektroskopiya, 2006, Vol. 101, No. 4, pp. 602–604.     

Real-time measurement of photo-induced effects in 9,10-phenanthrenequinone-doped poly(methyl methacrylate) photopolymer by phase-modulated ellipsometry

The photo-induced effects in 9,10-phenanthrenequinone-doped (PQ-doped) poly(methyl methacrylate) (PMMA) photopolymer were studied by phase-modulated ellipsometry and polarimetry in real time. The PQ-doped PMMA was exposed to an Ar/Kr tunable laser at the wavelength of 488 nm and measured by a HeNe laser (632.8 nm). We measured the induced birefringence and the variation of the refractive index separately during exposure; there was a difference of three orders of magnitude between these two effects. This suggested that the physical mechanism of holographic recording in PQ-doped PMMA is mainly due to the photo-induced variation in the refractive index.     

基于折射率梯度门限的气动光学窗口光传输研究

基于流场界面厚度（Interfacial—Fluid—Thickness,IFT）理论,建立了高折射率梯度门限模型来研究气动光学窗口光传输畸变。首先在光学窗口折射率梯度场基础上,提出高折射率梯度门限,忽略绝对值低于该门限的折射率梯度值,重构折射率场,并对其气动光学传输效应进行仿真。结果表明,当58．37％的梯度值被忽略时,得到的重构折射率场与原折射率场仿真光程差（OPD）最大相对误差不超过1．5％,验证了气动光学窗口高折射率梯度区域是产生光传输畸变的主要原因,也证实了该门限模型对气动光学窗口光传输效应进行仿真的可行性,对气动光学失真的机理、预测及校正有一定的指导意义。