源气体流量比对氟化类金刚石薄膜蛋白吸附能力的影响

用316L不锈钢(SU316L)作基片,以高纯石墨作靶、CHF₃和Ar作源气体,采用反应磁控溅射法在不同流量比R (CHF₃／Ar)下制备了氟化类金刚石(F-DLC)薄膜. 利用双蒸水液滴法、BCA(二喹啉甲酸)法和傅里叶红外光谱(FTIR)探讨了影响薄膜蛋白吸附能力的因素. 结果表明,镀有F-DLC薄膜的SU316L表面的血小板黏附量明显减少,血小板的变形程度显著减轻,相应的白蛋白与纤维蛋白原的吸附比普遍高于未镀膜的SU316L表面的相应值,说明镀上F-DLC薄膜可以改善样品的血液相容性. 流量比为2 ∶1左右时制备出的F-DLC薄膜,其白蛋白与纤维蛋白原的吸附比值达到最大,相应的血液相容性最佳. 对薄膜的接触角和表面能以及FTIR光谱分析研究表明,SU316L表面的F-DLC薄膜的白蛋白与纤维蛋白原的吸附比及血液相容性与薄膜的中的-CF_x键的含量(F/C比)和表面能(疏水性)直接相关,控制源气体流量比可以实现对薄膜的血液相容性的调制. 关键词： 反应磁控溅射 氟化类金刚石薄膜 蛋白吸附     

聚乙炔链二阶超极化率的构型、基组和相关效应的从头算研究

在RHF/STO-3G和RHF/6-31G水平上优化聚乙炔链,计算了聚乙炔链的轴向线性极化率αzz和二阶超极化率γzzzz,最多计算到27个—C≡C—结构单元,利用不同电场下分子的E、μ、α、β获得了RHF水平的稳定可靠的γzzzz;用不同电场下的能量得到了MP2/6-31G水平的γ值,计算到19个结构单元.在此基础上根据选定的目标函数、拟合函数和拟合数据范围,外推出可信的超极化率的极限值,讨论了优化水平和基组对α和γ计算值的影响.     

一端附壁高分子链的Monte Carlo研究

采用简立方格点上的Monte Carlo模拟,研究一端被无限大不可穿透平面壁吸附的高分子链的均方末端距〈R2〉,以及高分子链的质量中心到平面吸附壁的平均距离〈Z〉,与链长N、参数u(u=e-ε/kT,ε是链骨架原子间的相互作用能量,k是玻耳兹曼常数,T是热力学温度)的关系.结果表明:〈R2〉和〈Z〉都服从标度律,〈R2〉=αNγ,〈Z〉=βNη,其中,γ、η、α、β都是u的函数;u从1减小到0.5,则γ从1.01增大到1.19,η从0.51增大到0.60.     

γ-α相变中不同晶界特征下铁素体生长形貌的相场模拟

利用多相场模型模拟了奥氏体(γ)-铁素体(α)相变过程中不同晶界特征下铁素体晶粒的形貌与生长动力学.模型中通过能量梯度系数和耦合项系数的协同变化定量表达晶界能与晶界迁移率的各向异性,同时固定相场界面宽度来保证计算精度.模拟结果显示:随着原奥氏体晶界能与铁素体-奥氏体晶界能比值σ_(γ,γ)/σ_(α,γ)的增加,三叉相界面处的平衡角β减小,铁素体晶粒沿原奥氏体晶界与垂直于奥氏体晶界方向的生长速率差变大.铁素体与奥氏体晶粒间的晶粒取向越接近,铁素体生长越缓慢.模拟结果可描述铁素体晶粒生长形貌的多样性,与实验结果符合.     

短醚链与异辛烷分子间相互作用的密度泛函研究

用基于第一性原理的密度泛函理论研究了聚氨酯分子中短醚链与异辛烷的相互作用.结果表明:异辛烷在短醚链各个O原子上发生物理吸附,在3号O原子上的吸附热为-1.6 KJ/mol,吸附距离为0.2637 nm,在6号O原子上的吸附热为-1.5 KJ/mol,吸附距离为0.2710 nm;分子间相互作用为范德华力,其中偶极矩-偶极矩相互作用为零,诱导力相对较弱,色散力相对较强;吸附后异辛烷在3044.39 cm-1处的吸收峰消失,吸附对5号C原子处的H-C-H不对称伸缩振动起到了很强的抑制作用.     

第一性原理研究合金元素对逆变奥氏体在Cu沉淀上异质形核的影响

超高强度马氏体钢的力学性能强烈依赖于逆变奥氏体的形状、尺寸及含量.通常,提高逆变奥氏体含量,有助于改善超高强度钢的塑韧性.对含Cu马氏体淬火钢时效处理时, Cu粒子会在马氏体组织边界沉淀,并作为质点促进逆变奥氏体形核.为了探索不同合金元素对逆变奥氏体在Cu沉淀上异质形核的影响,本文利用第一性原理方法研究了合金元素X (X=Cr, Al, Mo, W, Ni, Co, Mn)对Cu/γ-Fe界面性质的影响,并分析了合金原子替换界面处Cu和Fe原子前后界面的黏附功、界面能和电子结构.研究结果表明,合金元素Cr,Mo, W, Mn替换Cu/γ-Fe界面处Cu原子时, Cu/γ-Fe界面处产生强烈的X—Fe共价键,黏附功增大且界面能减小,显著提高界面稳定性,促进γ-Fe在Cu沉淀上异质形核.而替换界面处Fe原子时,界面稳定性变化很小,掺杂原子与相邻的其他原子成键较弱.     

乙烯和乙炔基在Ni(110)表面上吸附结构的研究

采用平面波赝势方法，利用基于从头计算的软件包，对乙烯和乙炔基在Ni(110)表面上吸附的问题进行了计算. 在低覆盖度时，孤立的乙烯分子的吸附能比密集时高，乙烯分子的C-C 轴大致沿衬底的Ni原子链方向(即沿［110］晶向)，C-C轴与衬底Ni(110)表面有12°的倾斜角，乙烯分子的C—C键的键长为 0.147nm. 乙烯分子中接近顶位的C原子与衬底中距离最近的Ni原子为0.199nm. 在高覆盖度时，乙烯分子在Ni(110)表面上形成c(2×4)再构，每个表面二维元胞中有两个乙烯分子，每个乙烯分子的吸附位置与低覆盖度时相似，而C—C键长比低覆盖度时要短. 乙炔基是乙烯在Ni(110)表面上分解的产物. 关于乙炔基的计算结果表明：乙炔基的两个C原子的间距为0.131nm，比乙烯分子中C原子的间距更短. 与乙烯分子相比，乙炔基的吸附位置更靠近顶位. H原子与吸附在顶位上的C原子相连接，C—H键也大致沿衬底的Ni原子链方向，与Ni表面呈45°的倾斜角. 关键词： 乙烯和乙炔基 平面波赝势方法 吸附几何结构     

短醚链与异辛烷分子间相互作用的密度泛函研究

用基于第一性原理的密度泛函理论研究了聚氨酯分子中短醚链与异辛烷的相互作用。结果表明：异辛烷在短醚链各个O原子上发生物理吸附,在3号O原子上的吸附热为-0.16 KJ/mol,吸附距离为26.37 nm,在6号O原子上的吸附热为-0.15 KJ/mol,吸附距离为27.10 nm;分子间相互作用为范德华力,其中偶极矩-偶极矩相互作用为零,诱导力相对较弱,色散力相对较强;吸附后异辛烷在3044.39 cm-1 处的吸收峰消失,吸附对5号C原子处的H-C-H不对称伸缩振动起到了很强的抑制作用。     

腐蚀介质在γ-Fe (111)表面吸附的第一性原理研究

氯化物熔盐作为传热储热工质，在太阳能热发电系统中应用时会造成金属管道的腐蚀和失效，严重威胁系统的运行安全.本文采用第一性原理方法，构建了不同腐蚀介质(Cl原子、H原子、O原子、OH基团以及H₂O分子)在γ-Fe(111)表面的吸附微观物理模型，并阐明了其吸附性能.结果发现：Cl原子和H原子在γ-Fe(111)表面最稳定的吸附点位为Fcc位，O原子和OH基团最稳定的吸附位点为Hcp位，H₂O分子最稳定的吸附位点位Top位.另外，O原子在γ-Fe(111)表面的吸附能和得到的电荷数最大，分别为-8.073 eV和0.53.这为管道的腐蚀研究提供了理论支撑.     

α-Fe和γ-Fe中氢扩散行为的第一性原理计算

采用基于密度泛函理论的第一性原理方法,研究了α-Fe和γ-Fe中氢扩散行为,建立了两相的H原子扩散系数与温度的关系式,对比了H原子在两相中扩散的难易程度,并结合2205双相不锈钢的氢致开裂试验对计算结果进行了实验验证.研究结果表明:H原子在α-Fe中所需扩散激活能较γ-Fe低,其容易在α-Fe的缺陷处聚集,并最终造成氢致开裂等严重后果;而2205双相不锈钢的HIC实验表明,裂纹在铁素体相中表现为穿晶型开裂,并且在传播过程中由于受到奥氏体相的阻碍,裂纹沿两相界面发展,表现出混合型开裂方式;综上所述,铁素体相更容易产生氢致裂纹,这进一步证实了本文计算结果的可靠性.     

Playing with Numbers, with Fermions and Bosons

We construct nonlinear maps which realize the fermionization of bosons and the bosonization of fermions with the view of obtaining states coding naturally integers in standard or in binary basis. Specifically, with reference to spin systems, we derive raising and lowering bosonic operators in terms of standard fermionic operators and vice versa. The crucial role of multiboson operators in the whole construction is emphasized. Dedicated to Giuseppe Castagnoli for his 65th birthday.     

Drum silencer with shallow cavity filled with helium

The motivation of this study is twofold: (a) to produce a flow-through silencer with zero pressure loss for pressure-critical applications, and (b) to tackle low frequency noise with limited sideway space using cavities filled with helium. The work represents a further development of our recently conceived device of a drum-like silencer with conventional air cavity [Huang, J. Acoust. Soc. Am. 112, 2014-2025 (2002); Choy and Huang, ibid. 112, 2026-2035 (2002)]. Theoretical predictions are validated by experimental data. The new silencer consists of two highly tensioned membranes lining part of a duct, and each membrane is backed by a cavity filled with helium. For a typical configuration of a duct with height h, membrane length L = 7h, cavity depth h = 0.2h, and tension T = 0.52rho0c0(2)h2, where rho0 and c0 are the ambient density and speed of sound in air, respectively, the transmission loss has a continuous stop band of TL > 6.35 dB for frequency 0.03c0/h to 0.064c0/h, which is much better than traditional duct lining. In addition to the mechanisms at work for drum silencers with air cavity, the low density of helium reduces the masslike reactance of the cavity on the second in vacuo mode of membrane vibration. The reduction greatly enhances the membrane response at this mode, which is found to be critical for achieving a broadband performance in the low-frequency regime.     

Diffusion Studies with Synchrotron Radiation and with Neutron Scattering

With scattering methods we are able to detect the elementary diffusion jump. This is a report on investigations with methods working in the time domain, i.e., nuclear resonant scattering of synchrotron radiation and neutron spin echo. The accent of this paper is on diffusion in ordered alloys. We finish with an outlook on what will be possible with the upcoming potential of future synchrotron sources. This revised version was published online in August 2006 with corrections to the Cover Date.     

Einstein-Maxwell space-times with symmetries and with non-null electromagnetic fields

General properties of solutions (g, F) of the Einstein-Maxwell field equations are discussed, whereg is a metric tensor andF is a non-null Maxwell field. In particular the case is discussed whereg admits a Killing vector fieldv with special emphasis on the case wherev is not admitted byF, i.e., the electromagnetic field does not have a symmetry of the metric tensor. An example is given of a solution (g, F) in whichg admits a hypersurface orthogonal Killing vector not admitted byF.     

Thermomechanical behavior of SBR reinforced with nanotubes functionalized with polyvinylpyridine

The mechanical and thermal behavior of composites consisting on a styrene–butadiene rubber (SBR) matrix with a sulphur/accelerator system and multiwalled carbon nanotubes functionalized with poly-4-vinylpyridine (MWCNT-PVP) as reinforcement, were studied. The materials were tested with stress-strain tensile tests, DMTA and DSC for thermal properties. A strong increase in the plastic behavior with slight decrease of its elastic Modulus and Tg led to unexpected results.     

伽利略望远镜与柱面镜组合式长焦综合测量系统

为了实现定距离、较大视场范围某低速点的快速方位角及高程测量要求,采用点型光源、伽利略望远镜与柱面镜组合式长焦光学系统及双正交线阵CCD,搭建了一种复合柱面镜长焦光学测量系统.该组合式长焦光学系统无一次成像面,系统光学长度短,系统前组为伽利略型望远镜型式,接近无焦.在一定测量范围内,选择合适的前组角放大倍率和前组口径等参量,使得在不同位置的点所成线像均与双线阵CCD正交.有针对性地优化光学系统设计、选择合适的系统评价函数并对系统装调及测量原理进行准确度分析.结果表明,该系统在测量距离为10m,视场范围1.5°×1.5°内时,方位角测量误差在±2.5″以内,且系统长度较短,公差较宽松.该系统解决了光源合作目标尺寸严格受限的问题,探测器尺寸较大且成本较低.     

Detection of bone disease with ultrasound--comparison with bone densitometry

A system for ultrasonic in-vivo examination of a heel bone (calcaneus) was developed. When operating in transmission mode, the system can measure broadband ultrasonic attenuation-BUA, speed of sound--SOS and thickness of bone. BUA and SOS are measured by comparing the pulses transmitted through the heel with the reference pulse transmitted through water. In our approach, we operate in the backscattered mode in addition to transmission. The backscattered ultrasonic technique for bone characterization is very promising because the magnitude of backscattered waves depends on the scattering cross-section of a trabecular structure that, to some extent, describes the microarchitecture of a calcaneus. Additionally, when the backscattered and transmitted signals are compared, some of the signal distortions caused by tissue and bone interfaces are reduced. A set of data representing signals transmitted through the heel and reflected inside a calcaneus for patients with osteoporosis was collected. Several signal-processing techniques were applied in order to smooth the backscattered signal and to calculate a trabecular structure cros-section (TSC) function. Results obtained by these approaches along with a spectral shift method and a standard BUA measurement are presented and compared to X-ray bone mineral density determination results.