Structure and Dynamics of Ethanol Adsorbed on a Mica Surface

The structural and dynamic properties of nanoscale ethanol film on a mica surface are investigated via molecular dynamics simulations.We observe a dense,almost flat ethanol bilayer formed in the vicinity of the mica surface,with the hydrophobic alkyl groups pointing outward from the surface.Remarkably,such ethanol bilayer is laterally well-ordered with patterned adsorption sites.Each ethanol molecule in the first layer donates one hydrogen bond to the surface basal oxygen atoms and accepts one hydrogen bond from that in the second layer.The ethanol molecules within the bilayer exhibit constrained lateral mobility and delayed dynamics as compared with bulk ethanol,whereas those on top of the bilayer have bulk-like characteristics.     

一种柱状矢量偏振光的检测与评价方法

针对非均匀复杂偏振光束难以用一种偏振状态描述的现象,提出了一种点对点的偏振光检测方法,该方法能够同时检测光束横向切面内所有点的偏振态,为非均匀偏振光描述提供足够的信息,解决了柱状矢量偏振光光束的质量检测问题。运用这种方法,对已知偏振光束进行验证检验取得了良好的效果,证明了该方法可以作为一种可靠、稳定的方法用对柱状矢量偏振光检测与评价。另外,一些描述柱状矢量偏振光均匀性的参数被重新定义,为柱状偏振光的质量描述提供了量化指标。     

Peptide friction in water nanofilm on mica surface

Peptide frictions in water nanofilms of various thicknesses on a mica surface are studied via molecular dynamics simulations. We find that the forced lateral motion of the peptide exhibits stick-slip behaviour at low water coverage; in contrast, the smooth gliding motion is observed at higher water coverage. The adsorbed peptide can form direct peptide-surface hydrogen bonds as well as indirect peptide-water-surface hydrogen bonds with the substrate. We propose that the stick-slip phenomenon is attributed to the overall effects of direct and indirect hydrogen bonds formed between the surface and the peptide.     

改性SiO2气凝胶制备及其在ICF实验中的应用

 以正硅酸乙酯（TEOS）为前驱体，采用酸碱两步催化法制备了SiO₂醇凝胶。醇凝胶分别经过TEOS母液、甲基三乙氧基硅烷（MTEOS）处理后，以六甲基二硅胺烷（HMDSA）为疏水改性试剂，制备了改性SiO₂醇凝胶，醇凝胶经溶剂交换后以CO₂作为干燥介质，采用超临界干燥法制备了密度在30～100 mg/cm³的SiO₂气凝胶。用傅里叶变换红外光谱仪（FTIR）对疏水性SiO₂气凝胶进行了研究。研究结果表明,经过改性的气凝胶在潮湿环境中具有极好的尺寸稳定性和疏水性。采用精密车床加工得到了满足惯性约束聚变（ICF）物理试验要求的微柱。     

种子法制备金掺杂二氧化硅气凝胶

 采用羟胺种子法合成了金掺杂二氧化硅气凝胶。采用紫外 可见光分光光度计研究了还原过程中体系的变化情况。使用透射电镜（TEM）研究了气凝胶的微观结构，气凝胶的比表面积和孔径分布由BET-BJH方法测试。结果表明通过种子法可以制备金掺杂质量分数0.01%~1.00%，密度25～50 mg／cm³，比表面积达800 m²/g以上的SiO₂气凝胶样品。     

High density gas state at water/graphite interface studied by molecular dynamics simulation

In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results： gas films （pancake-like） for a larger ratio and nanobubbles for a smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film （pancake-like） and nanobubbles.     

Molecular Mechanism of the Early Stage of Amyloidogenic Hexapeptides(NFGAIL) Aggregation

Peptides/proteins aggregation can give rise to pathological conditions of many human diseases.Small partially ordered oligomers formed in the early stage of aggregation,rather than mature fibrils,are thought to be the main toxicity agent for the living cell.Thus,understanding the pathway and the underlying physical mechanism in the early stage of aggregation is very important for prevention and treatment of these protein functional diseases.Herein we use all-atom molecular dynamics simulations to study the aggregation of four NFGAIL hexapeptides(NFGAIL peptide is a core segment of human islet amyloid polypeptide and exhibits similar aggregation kinetics as the full-length polypeptide).We observe that the peptide monomers in water mainly adopt non-structural coil configurations;the four peptides which are randomly placed in water aggregate spontaneously to partially ordered oligomer(β-sheets)through dimerization or trimerization,with the dimerization predominated.Both parallel and anti-parallelβ-sheets are observed.The hydrophobic interactions drive the initial peptides associations,and the subsequent conformational fluctuations promote the formation of more hydrogen bonds between the dangling hydrogen sites in the main chains of peptides.     

MF气凝胶的制备和结构表征

 以三聚氰胺(M)和甲醛(F)为原料，经溶胶-凝胶和超临界干燥工艺制备出密度156.82 mg/cm³的MF气凝胶。通过X射线衍射仪(XRD)、扫描电镜(SEM)、透射电镜(TEM)及比表面测定仪(BET)等测试手段研究了其结构和性能。XRD结果表明MF气凝胶是一种非晶材料；TEM和SEM结果表明MF气凝胶所有孔孔径均在10 nm左右；孔径分布及比表面积测试仪测得该气凝胶具有很高的比表面积（1 015.98 m²/g），孔径大小主要为5~30 nm。所得MF气凝胶是一种具有nm量级3维网络结构的轻质多孔材料，有望在ICF实验靶中得到应用。