Numerical modeling of optical levitation and trapping of the "stuck" particles with a pulsed optical tweezers

We present the theoretical analysis and the numerical modeling of optical levitation and trapping of the stuck particles with a pulsed optical tweezers. In our model, a pulsed laser was used to generate a large gradient force within a short duration that overcame the adhesive interaction between the stuck particles and the surface; and then a low power continuous - wave (cw) laser was used to capture the levitated particle. We describe the gradient force generated by the pulsed optical tweezers and model the binding interaction between the stuck beads and glass surface by the dominative van der Waals force with a randomly distributed binding strength. We numerically calculate the single pulse levitation efficiency for polystyrene beads as the function of the pulse energy, the axial displacement from the surface to the pulsed laser focus and the pulse duration. The result of our numerical modeling is qualitatively consistent with the experimental result. (C) 2005 Optical Society of America.

Molecular modeling on human CCR5 receptors and complex with CD4 antigens and HIV-1 envelope glycoprotein gp120

AIM: To investigate the interaction between human CCR5 receptors (CCR5) and HIV-1 envelope glycoprotein gp120 (HIV-1 gp120) and HIV-1 receptor CD4 antigens (CD4). METHODS: The structurally con served regions (SCR) of human CCR5 was built by the SYBYL/Biopolymer module using the corresponding transmembrane (TM) domain of bacteriorhodopsin (bR) as the template. The coordinates for amino-ter minal residue sequence, and carboxyl-terminal residue sequence, extracellular and cytoplasmic loops were generated using LOOP SEARCH algorithm. Subsequently the structural model was merged into the complex with HIV-1 gp120 and CD4. RESULTS: Human CCR5 interacted with both an HIV-1 gp120 and CD4. The N-terminal residues (especially Met1 and Gln4) of human CCR5, contacted with CD4 residues, mainly 7Nith one span (56 - 59) of CD4 in electrostatic interaction and hydrogen-bonds. The binding sites of human CCR5 were buried in a hydrophobic center surrounded by a highly basic periphery. On the other hand, direct interatomic contacts were made between ? CCR5 residues and 6 gp120 amino-acid residues, which included van der Waals contacts, hydrophobic interaction, and hydrogen bonds. CONCLUSION: The interaction model should be helpful for rational design of novel anti-HIV drugs.

Structural and functional characterization of the human CCR5 receptor in complex with HIV gp120 envelope glycoprotein and CD4 receptor by molecular modeling studies

The entry of human immunodeficiency virus (HIV) into cells depends on a sequential interaction of the gp120 envelope glycoprotein with the cellular receptors CD4 and members of the chemokine receptor family. The CC chemokine receptor CCR5 is such a receptor for several chemokines and a major coreceptor for the entry of R5 HIV type-1 (HIV-1) into cells. Although many studies focus on the interaction of CCR5 with HIV-1, the corresponding interaction sites in CCR5 and gp120 have not been matched. Here we used an approach combining protein structure modeling, docking and molecular dynamics simulation to build a series of structural models of the CCR5 in complexes with gp120 and CD4. Interactions such as hydrogen bonds, salt bridges and van der Waals contacts between CCR5 and gp120 were investigated. Three snapshots of CCR5-gp120-CD4 models revealed that the initial interactions of CCR5 with gp120 are involved in the negatively charged N-terminus (Nt) region of CCR5 and positively charged bridging sheet region of gp120. Further interactions occurred between extracellular loop2 (ECL2) of CCR5 and the base of V3 loop regions of gp120. These interactions may induce the conformational changes in gp120 and lead to the final entry of HIV into the cell. These results not only strongly support the two-step gp120-CCR5 binding mechanism, but also rationalize extensive biological data about the role of CCR5 in HIV-1 gp120 binding and entry, and may guide efforts to design novel inhibitors.

Effect of microwave on formation/decomposition of natural gas hydrate

Natural gas hydrate (NGH) reservoirs have been considered as a substantial future clean energy resource and how to recover gas from these reservoirs feasibly and economically is very important. Microwave heating will be taken as a promising method for gas production from gas hydrates for its advantages of fast heat transfer and flexible application. In this work, we investigate the formation/decomposition behavior of natural gas hydrate with different power of microwave (2450MHZ), preliminarily analyze the impact of microwave on phase equilibrium of gas hydrate,and make calculation based on van der Waals-Platteeuw model. It is found that microwave of a certain amount of power can reduce the induction time and sub-cooling degree of NGH formation, e.g., 20W microwave power can lead to a decrease of about 3A degrees C in sub-cooling degree and the shortening of induction time from 4.5 hours to 1.3 hours. Microwave can make rapid NGH decomposition, and water from NGH decomposition accelerates the decomposition of NGH with the decomposition of NGH. Under the same pressure, microwave can increase NGH phase equilibrium temperature. Different dielectric properties of each composition of NGH may cause a distinct difference in temperature in the process of NGH decomposition. Therefore, NGH decomposition by microwave can be affected by many factors.

Hydrate dissociation conditions for gas mixtures containing carbon dioxide, hydrogen, hydrogen sulfide, nitrogen, and hydrocarbons using SAFT

A new method, a molecular thermodynamic model based on statistical mechanics, is employed to predict the hydrate dissociation conditions for binary gas mixtures with carbon dioxide, hydrogen, hydrogen sulfide, nitrogen, and hydrocarbons in the presence of aqueous solutions. The statistical associating fluid theory (SAFT) equation of state is employed to characterize the vapor and liquid phases and the statistical model of van der Waals and Platteeuw for the hydrate phase. The predictions of the proposed model were found to be in satisfactory to excellent agreement with the experimental data.

Theoretical foundation of Zisman's empirical equation for wetting of liquids on solid surfaces

Theories of wetting of liquids on solid surfaces under the condition that van der Waals force is dominant are briefly reviewed. We show theoretically that Zisman's empirical equation for wetting of liquids on solid surfaces is a linear approximation of the Young-van der Waals equation in the wetting region, and we express the two parameters in Zisman's empirical equation in terms of the dielectric polarizabilities of the solid and liquids. The materials contained in this paper are suitable for physics teaching of wetting phenomena for undergraduate, graduate, general physicist, etc.

Effects of pH on the Interactions and Conformation of Bovine Serum Albumin: Comparison between Chemical Force Microscopy and Small-Angle Neutron Scattering

The conformation of bovine serum albumin (BSA), as well as its interactions with negatively charged mica surfaces in saline solutions of different pH values, have been studied by small-angle neutron scattering (SANS) and chemical force microscopy (CFM), respectively. A new approach to extract the contribution of elementary interactions from the statistically averaged force-extension curves through self-consistent fitting was proposed and used to understand the effects of pH on the interactions and conformation of BSA in saline solutions. When pH increases, the SANS results reveal that the sizes of BSA molecules increase slightly, while the statistical analysis of the CFM results shows that the averaged pull-off force for the elongation monotonously decreases. The decrease of pull-off force with the increase of pH results from the decrease in the strength of hydrogen bonding and the number of interaction pairs, as well as the slight increase of the strength of van der Waals interaction. When pH approaches the isoelectric point (pI) of BSA, results from both SANS and CFM suggest a loss of long-range interactions in BSA molecules. Our results also suggest that the force-extension curve is mainly contributed by the van der Waals interaction. The combination of SANS and CFM provides new insight to understand the interactions and conformation of BSA molecules

A stable PEO-tethered PDMS surface having controllable wetting property by a swelling-deswelling process

A PEO-tethered layer on a PDMS (polydimethylsiloxane) cross-linked network has been prepared by a swelling-deswelling process. During swelling, the PDMS block of a PDMS-b-PEO diblock copolymer penetrates into the PDMS substrate and interacts with PDMS chains because of the van der Waals force and hydrophobic interaction between them. Upon deswelling, the PDMS block is trapped in the PDMS matrix while the PEO, as a hydrophilic block, is tethered to the surface. The PEO-tethered layer showed stability when treated in water for 16 h. The surface fraction of PEO and the wetting property of the PEO-tethered PDMS surface can be controlled by the cross linking density of the PDMS matrix. A patterned PEO-tethered layer on a PDMS network was also created by microcontact printing and water condensation figures (CFs) were used to study the patterned surface with different wetting properties.

Loosely packed self-assembled monolayer of N-hexadecyl-3,6-di(p-mercaptophenylacetylene)carbazole on gold and its application in biomimetic membrane research

Dithiols of N-hexadecyl-3,6-di(p-mercaptophenylacetylene)carbazole (HDMC) have been synthesized and employed to form self-assembled monolayers (SAMs) on gold. One characteristic of the HDMC molecule is its peculiar molecular structure consisting of a large and rigid headgroup and a small and flexible alkyl-chain tail. HDMC adsorbates can attach to gold substrates by a strong Au-S bond with weak van der Waals interactions between the alkyl-chain tails, leading to a loosely packed hydrophobic SAM. In this way we can couple hybrid bilayer membranes (HBMs) to gold surfaces with more likeness to a cell bilayer than the conventional HBMs based on densely packed long-chain alkanethiol SAMs. The insulating properties and stability of the HDMC monolayer as well as the HDMC/lipid bilayer on gold have been investigated by electrochemical techniques including cyclic voltammetry and impedance spectroscopy. To test whether the quality of the bilayer is sufficiently high for biomimetic research, we incorporated the pore-forming protein a-hemolysin) and the horseradish peroxidase into the bilayers, respectively.

Density functional study of the second row transition metal dimers

Equilibrium geometries, vibrational frequencies and dissociation energies of the second row transition metal dimers (from Y-2 to Cd-2 except Tc-2) ere studied by use of density functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, SVWN, MPW1PW91 and PBE1PBE. The accuracy DFT methods is found to be highly dependent on the functional employed, in particular for vibrational frequency and dissociation energy. In most cases, the predicted bond distance is in general agreement with experiment and previous theoretical results. For van der Waals dimer Cd-2, B3LYP and BLYP have excellent performance in predicting the bond distance. For Ag-2, all density functional methods used in this study perform well in producing the bond distance, vibrational frequency and dissociation energy.

Density-functional study of lanthanum, ytterbium, and lutetium dimers

La-2, Yb-2, and Lu-2 have been studied by use of the density-functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, MPW1PW91, and PBE1PBE. In these density-functional methods, the exchange functional is from either Becke's three-parameter HF-DFT hybrid exchange functional (B3), pure DFT exchange functional of 1988 (B), a modification of the half-and-half HF/DFT hybrid method (BH), Perdew-Wang 1991 (PW91), or Barone's modified PW91 (MPW1), while the correlation functional is from either Lee, Yang, and Parr (LYP), Perdew-Wang 1991 (PW91), or Perdew 86 (P86). PBE1PBE is the generalized-gradient-approximation exchange-correlation functional of Perdew, Burke, and Ernzerhof. For La-2, the calculated bond distance is in reasonable agreement with the experiment, but the calculated vibrational frequency is underestimated significantly compared with the experiment. Only BP86 and B3P86 have the best performance in reproducing the experimental dissociation energy for La-2. For the van der Waals dimer Yb-2, three functionals, B3LYP, BLYP, and BHLYP have excellent performance in reproducing the spectroscopic constants compared with both the experiment and previous theoretical studies.

Annealing effects on the surface morphologies of thin PS/PMMA blend films with different film thickness

The surface morphology evolution of three thin polystyrene (PS)/polymethyl methacrylate (PMMA) blend films (<70 nm) on SiOx substrates upon annealing were investigated by atomic force microscopy (AFM) and some interesting phenomena were observed. All the spin-coated PS/PMMA blend films were not in thermodynamic equilibrium. For the 67.1 and the 27.2 nm PS/PMMA blend films, owing to the low mobility of the PMMA-rich phase layer at substrate surfaces and interfacial stabilization caused by long-range van der Waals forces of the substrates, the long-lived metastable surface morphologies (the foam-like and the bicontinuous morphologies) were first observed. For the two-dimensional ultrathin PS/PMMA blend film (16.3 nm), the discrete domains of the PS-rich phases upon the PMMA-rich phase layer formed and the secondary phase separation occurred after a longer annealing time.

Highly enhanced luminescence from single-crystalline C-60 center dot 1m-xylene nanorods

Single-crystalline C-60 center dot 1m-xylene nanorods with a hexagonal structure were successfully synthesized by evaporating a C-60 solution in m-xylene at room temperature. The ratio of the length to the diameter of the nanorods can be controlled in the range of approximate to 10 to over 1000 for different applications. The photoluminescence (PL) intensity of the nanorods is about 2 orders of magnitude higher than that for pristine C-60 crystals in air. Both UV and Raman results indicate that there is no charge transfer between C-60 and m-xylene. It was found that the interaction between C-60 and m-xylene molecules is of the van der Waals type. This interaction reduces the icosahedral symmetry of C-60 molecule and induces strong PL from the solvate nanorods.

Morphology and structures of self-assembled symmetric poly(di-n-alkylsilanes)

The self-assembly of poly(di-n-butylsilane) (PDBS) and poly(di-n-hexylsilane) (PDHS) on the surfaces of amorphous carbon and highly oriented pyrolytic graphite (HOPG) have been investigated, respectively. The morphology and structures of these self-assembled thin films were studied by using atomic force microscopy, transmission electronic microscopy, and wide-angle X-ray diffraction. In the case of weak van der Waals interactions between absorbed molecules and substrate, i.e., on amorphous carbon, the self-assembly process was driven by absorbate-absorbate intermolecular interactions. For PDBS with weak absorbate-absorbate intermolecular interactions, the thin film showed organization lacking any measurable preferred orientation on the surface of amorphous carbon. While for PDHS with rigid backbone and strong intermolecular interactions, flat-on lamellae with silicon backbones perpendicular to the surface of amorphous carbon were formed. However, in the case of strong van der Waals interactions between absorbed molecules and substrate, i.e., on HOPG, the self-assembly process was tailored by the balance of absorbate-absorbate intermolecular interactions and molecule-substrate interactions. Both PDHS and PDBS thin films grew into edge-on lamellae on the surface of HOPG, which aligned according to a Mold symmetry.

含有识别基团的两亲性给-受体型分子的聚集行为

利用紫外-可见光谱、表面光电压谱及荧光发射谱对两种以具有识别功能的巴比妥酸基团作为受体的两亲性给-受体型分子, 5-(-4-十二烷氧基苯乙烯基)-(1H,3H)-2,4,6-嘧啶三酮 (PB12) 和5-(-4-N,N-二-十二胺基苯乙烯基)-(1H,3H)-2,4,6-嘧啶三酮 (AB12)的聚集行为进行了研究. 结果表明, 在分子间氢键、?-?及van der Waals等弱相互作用的协同调控下, 随着浓度的增加, PB12形成J-聚集体, 而AB12形成柱状囊泡形H-聚集体. 当溶液浓度大于10?4 mol/L时, PB12在峰值波长500 nm附近出现来源于J-聚集体的扭曲分子内电荷转移带 (TICT) 的发射, AB12在峰值波长600 nm附近出现来源于H-聚集体的激基缔合物的荧光.