带电多孔二氧化硅纳米颗粒在硫醇/磷脂混合双层膜上的非特异性吸附

制备了表面带阴/阳离子的多孔二氧化硅纳米颗粒, 通过QCM-D研究了颗粒在不同pH值环境下与磷脂膜的非特异性吸附情况. 结果表明, NH₂-MSN 在4–8的pH值范围内与磷脂膜相互吸引, 而COOH-MSN由于与磷脂膜的电性始终保持一致而无法发生吸附现象. 本研究能够帮助理解和预测纳米颗粒与细胞膜间的相互作用, 为药物输运提供载体, 有助于多孔二氧化硅纳米颗粒在药物输运体系中的应用. 关键词： 多孔二氧化硅纳米颗粒 磷脂膜 非特异性吸附 QCM-D     

A study on the distribution of adsorbed nanoparticles

We use Monte Carlo simulation to calculate the distributions of particles under adsorption force near planar and cylindrical surfaces,respectively.Both hard sphere interaction and repulsive Yukawa (screened coulomb) interaction are employed in our simulations.We study the influence of the inter-particle potentials.The difference between the MC simulation results and the analytical results of ideal gas model shows that the interaction between particles plays an important role in the density distribution under external fields.Moreover,the 2-dimensional constructions of particles close to the surface are studied and show relations of the interaction between particles.These results may indicate us how to improve the methods of building nanoparticle coatings and nano-scale patterns.     

Effect of Alkyl Side Chain on the Conformational Properties of Polysulfones with Quaternary Groups

Modification of intrinsic viscosity, temperature coefficient, and preferential adsorption coefficient of polysulfones with different alkyl side groups in N,N-dimethylformamide/methanol and N,N-dimethylformamide/water was investigated at different compositions and temperatures. The specific interactions, such as hydrogen bonding and polyelectrolyte effect induced by an enhanced dissociation of the ionizable groups, determine both the modification of the solvation power of the polymer coil and the difference in the composition of the mixed solvent inside and outside the coil.     

The role of F A1:Ag+ defects in laser light generation and coadsorption of CO and halogen atoms at the KCl and KBr surface sites. First principles calculations

F _A1:Ag⁺ color center at the low coordination (100) and (110) surface sites of KCl and KBr thin films play an important role in providing tunable laser oscillation and adsorbatesubstrate interactions. Double-well potentials at this site are investigated using ab initio molecular electronic structure calculations. The calculated Stokes shifted (optical transition bands), opticaloptical conversion efficiencies, the probability of orientational destruction, exciton (energy) transfer and Glasner-Tompkins empirical rule suggest that laser light generation is sensitive to (i) the lattice anion, (ii) the coordination number of surface ions, and (iii) the choice of the basis set centered on the anion vacancy. The adsorbate-substrate interactions were found to be dependent on the electronegativity of the adatom and on the lattice anion. Optimised geometries and the coadsorption of CO and (F, Cl, Br, I) on KCl and KBr (100) crystals are presented. Calculated chemisorption energies for CO on the (halogen atom/defect free sites of KCl and KBr (100) crystals) showed that the coadsorption of halogen atom tends to block other adsorbate-substrate interactions at the nearest neighbour sites. Thus if halogen atom coverage increases, the CO prefers to be adsorbed on the K⁺ site of the KCl and KBr (100) surfaces and on KBr relative to KCl.      

Deposition of copper iodide thin films by chemical bath deposition (CBD) and successive ionic layer adsorption and reaction (SILAR) methods

In this paper, we report structural, morphological, electrical studies of copper iodide (CuI) thin films deposited onto glass substrates by chemical bath deposition (CBD) and successive ionic layer adsorption and reaction (SILAR) methods. CuI thin films were characterized for their structural, morphological and wettability studies by means of X-ray diffraction (XRD), FT-Raman spectroscopy, scanning electron microscopy (SEM), optical absorption, and contact angle measurement methods. Thickness of thin films was 1 ± 0.1 μm measured by gravimetric weight difference method. The CuI thin films were nanocrystalline, with average crystal size of ～60 nm. The FT-IR study confirmed the formation of CuI on the substrate surface. SEM images revealed the compact and cube like structure for CuI thin films deposited by CBD and SILAR methods, respectively. Optical absorption study revealed optical energy gaps as 2.3 and 3.0 eV for CBD and SILAR methods, respectively. Wettability study indicated that CuI thin films deposited by SILAR method are more hydrophobic as compared to CBD method.     

Effect of side by side interactions on the thermodynamic properties of adsorbed CO molecules on the Ni(111) surface: a cluster model study

The effect of electrostatic interactions on vibrational frequencies and thermodynamic properties of CO adsorbate on the Ni(111) surface is calculated by taking the first and second nearest-neighbour interactions into account. In order to obtain reasonable results, the cluster model of various surface adsorption sites with CO adsorbate is partially optimized, using Density Functional Theory and also the MP2 method for the hcp site. Comparison between DFT and MP2 results shows that DFT results are more reliable for this system. The stretching and bending frequencies of CO adsorbate are calculated using both Partial Hessian Analysis and Cluster–Adsorbate Coupling methods. Stretching and bending frequencies are both shifted by the side by side interactions. The coupling of surface phonons and adsorbate vibrations reduces the side effects. The largest side effects on the vibrational internal energy, isochoric heat capacity, entropy and total Helmholtz free energy of adsorbed CO molecule calculated using the CAC method are found for 0.5 ML coverage. The results of the CAC method are better, but the PHA method can be used as a simple upper bound estimation. The adsorptive phase acts as an intelligent material in such a way that it changes its configuration in order to reduce the side effects.     

Molecular dynamics simulations of hydrogen adsorption/desorption by palladium decorated single-walled carbon nanotube bundle

Utilising molecular dynamics simulations, the hydrogen molecules adsorption isotherms of the (8,?0) palladium decorated single-walled carbon nanotube (SWNT) were obtained. The hydrogen adsorption was studied on the external, interstial and internal surfaces of the SWNT bundle at several temperatures ranging from 77 to 400?K. The results were compared with the bare single-walled carbon nanotube bundle under the same conditions. The decorated carbon nanotube bundle hydrogen adsorption was significantly higher than that of the bare one. The hydrogen desorption and readsorption were studied using temperature as the readsorption/desorption variable. The rate constants were calculated for the hydrogen desorption at different temperatures. The calculated decorated SWNT bundle hydrogen desorption activation energy was higher than that for the bare SWNT bundle. The calculated activation energies for the hydrogen desorption in both nanotube bundles specified the temperature dependency of hydrogen desorption.     

Molecular dynamics simulation of gas adsorption on defected graphene

Gas sensing is one of the most promising applications for graphene. Using molecular dynamics simulation method, adsorption isotherm of xenon (Xe) gas on defected and perfect graphene is studied in order to investigate sensing properties of graphene for Xe gas. In this method, first generation of Brenner many-body potential is used to simulate the interaction of carbon–carbon (C) atoms in graphene, and Lennard–Jones two-body potential is used to simulate interaction of Xe–Xe and Xe–C atoms. In the simulated systems, adsorption coverage, radial distribution function, heat of adsorption, binding energy and specific heat capacity at constant volume are calculated for several temperatures between 90 K and 130 K, and various pressures. It was found that both of the defected and perfect graphene could be introduced as very good candidates for adsorption of Xe gas.     

现场拉曼光谱研究乙腈在金电极上的解离吸附行为

利用共焦显微拉曼系统、结合合适的电极表面粗糙方法研究了非水体系 0 1mol/LLiClO4 /CH3CN溶液中 ,乙腈分子在金表面的吸附和解离行为。结果表明非水体系中乙腈可在金表面发生还原反应 ,产物CN- 离子与电极表面作用形成的表面配合物可在较宽的电位区间吸附于电极表面。溶液中的微量水、激光照射以及电极电位均对该反应有较大的影响。通过拉曼谱图的比较得出乙腈分子解离出的CN- 在金电极表面比在银电极表面有更强的吸附作用。     

Phase-field modeling droplet dynamics with soluble surfactants

Using lattice Boltzmann approach, a phase-field model is proposed for simulating droplet motion with soluble surfactants. The model can recover the Langmuir and Frumkin adsorption isotherms in equilibrium. From the equilibrium equation of state, we can determine the interfacial tension lowering scale according to the interface surfactant concentration. The model is able to capture short-time and long-time adsorption dynamics of surfactants. We apply the model to examine the effect of soluble surfactants on droplet deformation, breakup and coalescence. The increase of surfactant concentration and attractive lateral interaction can enhance droplet deformation, promote droplet breakup, and inhibit droplet coalescence. We also demonstrate that the Marangoni stresses can reduce the interface mobility and slow down the film drainage process, thus acting as an additional repulsive force to prevent the droplet coalescence.