Extracellular biosynthesis of monodispersed gold nanoparticles by a SAM capping route

Monodispersed gold nanoparticles capped with a self-assembled monolayer of dodecanethiol were biosynthesized extracellularly by an efficient, simple, and environmental friendly procedure, which involved the use of Bacillus megatherium D01 as the reducing agent and the use of dodecanethiol as the capping ligand at 26 °C. The kinetics of gold nanoparticle formation was followed by transmission electron microscope (TEM) and UV-vis spectroscopy. It was shown that reaction time was an important parameter in controlling the morphology of gold nanoparticles. The effect of thiol on the shape, size, and dispersity of gold nanoparticles was also studied. The results showed that the presence of thiol during the biosynthesis could induce the formation of small size gold nanoparticles (<2.5 nm), hold the shape of spherical nanoparticles, and promote the monodispersity of nanoparticles. Through the modulation of reaction time and the use of thiol, monodispersed spherical gold nanoparticles capped with thiol of 1.9 ± 0.8 nm size were formed by using Bacillus megatherium D01.     

Enhanced multi‐objective optimization of a dimpled channel through evolutionary algorithms and multiple surrogate methods

Using a multi‐objective evolutionary algorithm (MOEA) and enhanced surrogate approximations, the present study demonstrates the numerical analysis and optimization of staggered‐dimple channels. Two surrogates, the response surface approximation (RSA) model and the Kriging (KRG) model, are applied in light of the surrogate fidelity of the approximate analysis. An enhanced Pareto‐optimal front is obtained by performing local resampling of the Pareto‐optimal front, which provides relatively more accurate Pareto‐optimal solutions in the design space for each surrogate model. Three dimensionless design variables are selected, which are related to geometric parameters, namely, the channel height, dimple print diameter, dimple spacing, and dimple depth. Two objective functions are selected that are related to the heat transfer and pressure loss, respectively. The objective‐function values are numerically evaluated through Reynolds‐averaged Navier–Stokes analysis at the design points that are selected through the Latin hypercube sampling method. Using these numerical simulations two surrogates, viz, the RSA and Kriging models, are constructed for each objective function and a hybrid MOEA is applied to obtain the Pareto‐optimal front. For the particular implementation of surrogate models, it is observed that Pareto‐optimal predictions of the RSA model are better than those of the KRG model, whereas the KRG model predicts equally well at the off‐Pareto‐region (region away from the Pareto‐optimal solutions), which is not the case with the RSA model. The local resampling of the Pareto‐optimal front increases the fidelity of the approximate solutions near the Pareto‐optimal region. The ratios of the channel height to the dimple print diameter and of the dimple print diameter to the dimple pitch are found to be more sensitive along the Pareto‐optimal front than the ratio of the dimple depth to the print diameter. The decrease of the ratio of the channel height to the dimple diameter and the increase of the ratio of the dimple print diameter to the pitch lead to greater heat transfer at the expense of the pressure loss, whereas the ratio of the dimple depth to the print diameter is rather insensitive to Pareto‐optimal solutions. Pareto‐optimal solutions at higher values of the Nusselt number are associated with higher values of the pressure loss due to the increased recirculation, mixing of fluid and vorticity generation. Copyright © 2010 John Wiley & Sons, Ltd.     

Coupled Navier–Stokes—Molecular dynamics simulations using a multi‐physics flow simulation framework

Simulation of nano‐scale channel flows using a coupled Navier–Stokes/Molecular Dynamics (MD) method is presented. The flow cases serve as examples of the application of a multi‐physics computational framework put forward in this work. The framework employs a set of (partially) overlapping sub‐domains in which different levels of physical modelling are used to describe the flow. This way, numerical simulations based on the Navier–Stokes equations can be extended to flows in which the continuum and/or Newtonian flow assumptions break down in regions of the domain, by locally increasing the level of detail in the model. Then, the use of multiple levels of physical modelling can reduce the overall computational cost for a given level of fidelity. The present work describes the structure of a parallel computational framework for such simulations, including details of a Navier–Stokes/MD coupling, the convergence behaviour of coupled simulations as well as the parallel implementation. For the cases considered here, micro‐scale MD problems are constructed to provide viscous stresses for the Navier–Stokes equations. The first problem is the planar Poiseuille flow, for which the viscous fluxes on each cell face in the finite‐volume discretization are evaluated using MD. The second example deals with fully developed three‐dimensional channel flow, with molecular level modelling of the shear stresses in a group of cells in the domain corners. An important aspect in using shear stresses evaluated with MD in Navier–Stokes simulations is the scatter in the data due to the sampling of a finite ensemble over a limited interval. In the coupled simulations, this prevents the convergence of the system in terms of the reduction of the norm of the residual vector of the finite‐volume discretization of the macro‐domain. Solutions to this problem are discussed in the present work, along with an analysis of the effect of number of realizations and sample duration. The averaging of the apparent viscosity for each cell face, i.e. the ratio of the shear stress predicted from MD and the imposed velocity gradient, over a number of macro‐scale time steps is shown to be a simple but effective method to reach a good level of convergence of the coupled system. Finally, the parallel efficiency of the developed method is demonstrated. Copyright © 2009 John Wiley & Sons, Ltd.     

Development of a multi‐scale ocean model by using particle Laplacian method for anisotropic mass transfer

The direct injection of CO₂ into the deep ocean is one of the feasible ways for the mitigation of the global warming, although there is a concern about its environmental impact near the injection point. To minimize its biological impact, it is necessary to make CO₂ disperse as quickly as possible, and it is said that injection with a pipe towed by a moving ship is effective for this purpose. Because the injection ship moves over a spatial scale of O(10²km), a mesoscale model is necessary to analyse the dispersion of CO₂. At the same time, since it is important to investigate high CO₂ concentration near the injection point, a small‐scale model is also required. Therefore, in this study, a numerical model was developed to analyse CO₂ dispersion in the deep ocean by using a fixed mesoscale and a moving small‐scale grid systems, the latter of which is nested and moves in the former along the trajectory of the moving ship. To overcome the artificial diffusion of mass concentration at the interface of the two different grid systems and to keep its spatial accuracy almost the same as that in the small‐scale, a particle Laplacian method was adopted and newly modified for anisotropic diffusion in the ocean. Copyright © 2010 John Wiley & Sons, Ltd.     

Imidazole derivatives as the organic precursor of ZnO nano particle

N₁-Hydroxy-2,4,5-trisubstituted imidazoles were synthesized starting from 1,2-diketones. The crystal structure of 4,5-dimethyl-2-(3-nitrophenyl)-1H-imidazol-1-ol has been determined. An unusual intermolecular hydrogen bonding through the association of water molecule has been reported. These imidazole derivatives can be thought of as the organic precursor for the synthesis of zinc oxide nano particles.     

SOFC/GT/ST三重复合动力系统特性研究

本文研究SOFC/GT/ST三重复合动力系统.首先基于Aspen Plus建立了SOFC/GT/ST的性能分析模型,分析了各主要参数对SOFC/GT/ST复合动力系统性能的影响规律.研究结果表明:复合动力系统尽量在高的压力,温度在900℃左右的条件下,有较高系统效率;较高的燃料利用率(Ut)有利于提高系统效率.本文研究...     

Time domain topology optimization of 3D nanophotonic devices

We present an efficient parallel topology optimization framework for design of large scale 3D nanophotonic devices. The code shows excellent scalability and is demonstrated for optimization of broadband frequency splitter, waveguide intersection, photonic crystal-based waveguide and nanowire-based waveguide. The obtained results are compared to simplified 2D studies and we demonstrate that 3D topology optimization may lead to significant performance improvements.     

Physics of sinking and selection of plankton cell size

Gravitational sinking in the water column is known to affect size composition of planktonic communities. One important driver toward the reduction of plankton size is the fact that larger cells tend to sink faster below the euphotic layer. In this work, we discuss the role of gravitational sinking in driving cell size selection, showing that the outcome of phytoplankton competition is determined by the dependence of sinking velocity on cell size, shape, and on the temporal variability associated with turbulence. This opens a question on whether regional modulations of the turbulence intensity could affect size distribution of planktonic communities.     

On the efficiency of VBSCF algorithms,a comment on “An efficient algorithm for energy gradients and orbital optimization in valence bond theory”

We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who published an algorithm [Broer and Nieuwpoort, Theor. Chim. Acta 1988, 73, 405] to use a Fock matrix to compute a matrix element between two different determinants, which can be used for an orbital optimization. Further, Song et al. publish a misleading comparison with our VBSCF algorithm [Dijkstra and van Lenthe, J. Chem. Phys. 2000, 113, 2100; van Lenthe et al., Mol. Phys. 1991, 73, 1159] to enable them to favorably compare their algorithm with ours. We give detail timings in terms of different orbital types in the calculation and actual timings for the example cases. © 2012 Wiley Periodicals, Inc.     

A weakly compressible MPS method for modeling of open‐boundary free‐surface flow

A mesh‐free particle method, based on the moving particle semi‐implicit (MPS) interaction model, has been developed for the simulation of two‐dimensional open‐boundary free‐surface flows. The incompressibility model in the original MPS has been replaced with a weakly incompressible model. The effect of this replacement on the efficiency and accuracy of the model has been investigated. The new inflow–outflow boundary conditions along with the particle recycling strategy proposed in this study extend the application of the model to open‐boundary problems. The final model is able to simulate open‐boundary free surface flow in cases of large deformation and fragmentation of free surface. The models and proposed algorithms have been validated and applied to sample problems. The results confirm the model's efficiency and accuracy. Copyright © 2009 John Wiley & Sons, Ltd.