Insight into SERS Chemical Enhancement Mechanism of Fungicide Thiram Adsorbed on Silver Nanoparticles

Journal of Cluster Science - Surface-enhanced Raman spectroscopy (SERS) is an efficient analytical method to detect the chemical compound at ultra-low concentration. In this work, chemical...     

Modified interdigitated arrays by novel poly(1,8-diaminonaphthalene)/carbon nanotubes composite for selective detection of mercury(II)

This study describes a novel type of interdigitated arrays (IDA), microfabricated by electropolymerizing structured Poly(1,8-diaminonaphthalene)/functionalized multi-walled carbon nanotubes (PDAN/CNT) thin film onto a silicon chip for square wave voltammetry (SWV) multi-element heavy metal ion detection. The structure of PDAN/CNT was characterized by Raman, FE-SEM and AFM techniques. Analysed experiments reveal that the uptake of Hg²⁺ by PDAN/CNT is quite specific and it can be used advantageously for electrochemical sensing of Hg²⁺ thanks to original feature of (Hg²⁺/Hg₂²⁺) redox potential with the respect to that of PDAN/CNT. As-developed IDA type electrode can extend its utility in other sensing applications.     

Molecular dynamics investigations of ozone on an ab initio potential energy surface with the utilization of pattern-recognition neural network for accurate determination of product formation

The singlet-triplet transformation and molecular dissociation of ozone (O(3)) gas is investigated by performing quasi-classical molecular dynamics (MD) simulations on an ab initio potential energy surface (PES) with visible and near-infrared excitations. MP4(SDQ) level of theory with the 6-311g(2d,2p) basis set is executed for three different electronic spin states (singlet, triplet, and quintet). In order to simplify the potential energy function, an approximation is adopted by ignoring the spin-orbit coupling and allowing the molecule to switch favorably and instantaneously to the spin state that is more energetically stable (lowest in energy among the three spin states). This assumption has previously been utilized to study the SiO(2) system as reported by Agrawal et al. (J. Chem. Phys. 2006, 124 (13), 134306). The use of such assumption in this study probably makes the upper limits of computed rate coefficients the true rate coefficients. The global PES for ozone is constructed by fitting 5906 ab initio data points using a 60-neuron two-layer feed-forward neural network. The mean-absolute error and root-mean-squared error of this fit are 0.0446 eV (1.03 kcal/mol) and 0.0756 eV (1.74 kcal/mol), respectively, which reveal very good fitting accuracy. The parameter coefficients of the global PES are reported in this paper. In order to identify the spin state with high confidence, we propose the use of a pattern-recognition neural network, which is trained to predict the spin state of a given configuration (with a prediction accuracy being 95.6% on a set of testing data points). To enhance the prediction effectiveness, a buffer series of five points are validated to confirm the spin state during the MD process to gain better confidence. Quasi-classical MD simulations from 1.2 to 2.4 eV of total internal energy (including zero-point energy) result in rate coefficients of singlet-triplet transformation in the range of 0.027 ps(-1) to 1.21 ps(-1). Also, we find very low dissociation probability up to 2.4 eV of internal energy during the investigating period (5 ps), which suggests that dissociation does not occur directly from the singlet ground-state, but it involves the excited triplet-state as an intermediate step and requires more reaction time to occur.     

Nitsche’s Method for a Transport Problem in Two-phase Incompressible Flows

We consider a parabolic interface problem which models the transport of a dissolved species in two-phase incompressible flow problems. Due to the so-called Henry interface condition the solution is discontinuous across the interface. We use an extended finite element space combined with a method due to Nitsche for the spatial discretization of this problem and derive optimal discretization error bounds for this method. For the time discretization a standard θ-scheme is applied. Results of numerical experiments are given that illustrate the convergence properties of this discretization.