Synthesis and characterization of new polymeric ionic liquid microgels

A new two‐step route toward the synthesis of polymeric ionic liquid microgel particles is presented. In the first step, hydrophilic microparticles were prepared by the concentrated emulsion polymerization of the ionic liquid 1‐vinyl‐3‐ethylimidazolium bromide in the presence of small amounts of N,N‐dimethylenebisacrylamide as a crosslinking agent. In the second step, the bromide anion was exchanged in water with different anions such as BF, CF₃SO, (CF₃SO₂)₂N^?, (CF₃CF₂SO₂)₂N^?, and dodecylbenzenesulfonate, and this resulted in the coagulation of the microparticles, which were easily recovered by filtration. The obtained polymeric ionic liquid microparticles could be swollen in a very broad range of organic solvents, including apolar organic solvents. As an application, glucose oxidase was encapsulated inside polymeric ionic liquid microparticles, which were used in an amperometric biosensor. The response of the biosensor showed excellent values that strongly depended on the nature of the polymeric ionic liquid counteranion in the order of Br^? > BF > (CF₃SO₂)₂N^?. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 3958–3965, 2006     

TDDFT studies of electronic structure and first hyperpolarizability of terta-nuclear cubane-like transition metal clusters

The TDDFT method is first applied in a series of tetra-nuclear transition metal clusters studies for nonlinear optical properties. The results indicate that the charge transfer inside the metal core [MCu3X4] (M=W, Mo; X=S, O, Cl, Se, Br) makes contribution to the optical nonlinearity. It is possible to enhance the hyperpolarizability by substituting the ligands of the clusters.     

Application of second-order density functional methods to the calculation of the BeFH potential energy surface

Second-order density functional methods (where the correlation energy depends on the second-order density matrix and on a density functional) are used to introduce the electron correlation in two-configuration direct minimization (TCDM) ab initio electronic energy calculations of three-dimensional potential energy surfaces (PES). We analyzed the behavior of these methods in PES calculations by applying them to the Be + FH reaction. This system was studied also by the usual techniques, allowing a full comparison for the lowest ¹A′ adiabatic state. In particular, we compared the results obtained using the TCDM and multiple reference single and double excitations configuration interaction (MRDCI) methods with the corresponding results obtained using the Colle-Salvetti (CS) and Moscardó-San Fabián (MSF) procedures, within the correlation factor method, using as starting point the TCDM results. We found that the CS and MSF results are in a good overall agreement with the more accurate ab initio results, including the heights of the saddle points and the transition state. © 1997 John Wiley & Sons, Inc.     

On the Intermittency in Nuclear Fragmentations

A simple Monte Carlo simulation and even a partition method can be used to reproduce quite well the power law behavior between the factorial moment and the charge interval of fragment charge distributions from the multifragmentation of ¹⁹⁷Au nucleus bombarding emulsion at～1 GeV/nucleon. This indicates that the above power law seems not to be a unique precursor of the intermittent behavior in nuclear multifragmentations.     

NUCLEAR CHARGE DISPERSION OF FRAGMENTS IN HIGH ENERGY PROTON-NUCLEUS COLLISION

The charge dispersion of fragments in high energy p+Cu,Kr and Xe reactions are calculated by statistical model and Monte Carlo technique.The corresponding data are reproduced quite well.It is shown that the charge dispersions are all nearly gaussian.The mass dependence of the most probable fragment charge reflects the rest target memory effect.     

EQUATION OF STATE OF HOT NUCLEI BEFORE BREAK-UP

Following the method developed by the authors,recently,the equation of state of hot nuclei(²³⁸U in concrete) before break-up was investigated numerically.The isotherms are drawn in the plan of the general pressure P versus volume V_RT. They are similar to those of Van der Waals gas.The critical temperature of phase transition should correspond to the isotherm with one turning point only.It turns out that the data of mass yield distribution can be reproduced by many pairs of parameters T and V_RT (freeze-out temperature and freeze-out volume) varying in certain range.For each isotherm (each T),the data are always best reproduced by the value of V_RT located at the maximum general pressure within two phases coexistence region.     

相对论性核与乳胶(Ag)碰撞中灰粒子的系统研究 *

用描写相对论性核 核碰撞的LUCIAE模型和相应的事件产生器系统地研究了 1 4.6 ,6 0和 2 0 0AGeV的O核、2 0 0AGeV的Si和S核以及 1 1 .6AGeV的Au核与乳胶 (Ag)碰撞中灰粒子产生的平均多重数、多重数分布以及角分布 3个物理量同入射能量、射弹质量及碰撞中心度间的关系 ,还研究了再散射在灰粒子产生机制中的作用 .LUCIAE的这些研究结果与相应的EMU0 1乳胶实验结果都相一致 .     

Ab initio cluster model approach to the chemisorption of NH3 on Pt(111)

The chemisorption of NH₃ on Pt(111) has been studied using several Pt₁₀ clusters that model different adsorption sites of the Pt(111) surface. Ab initio methods have been used to obtain a theoretical estimate of several spectroscopic features that can be directly compared to experiment. The comparison includes the variation of the difference between the 3a₁ and 1e levels, the vibrational frequency shifts and the order of stability on different surface sites. Chemisorption at the on-top site is predicted to be favoured, the calculated interaction energy appears to be quite close to the experimental estimate, and it is suggested that NH₃ chemisorbs molecularly, in an N-down orientation, with an equilibrium geometry representing a small distortion from the gas-phase molecular geometry and no azimuthal preference, in good agreement with ESDIAD experiments. Constrained space orbital variation (CSOV) analysis of the interaction has also been performed using a Hartree–Fock wave function. This analysis shows that the leading bonding mechanisms are substrate polarisation and charge transfer from ammonia to the surface.     

Characterization and hardening of concrete with ultrasonic testing

In this study, we describe a technique which can be used to characterize some relevant properties of 26 cylindrical samples (15 x 30 cm2) of concrete. The characterization has been performed, according to Spanish regulations in force, by some destructive and ultrasound-based techniques using frequencies of 40 kHz. Samples were manufactured using different water/cement ratios (w/c), ranging from 0.48 to 0.80, in order to simulate different values of compressive strength at each sample. We have correlated the propagation velocity v of ultrasonic waves through the samples to compressive strength R values. As some other authors remark, there exists an exponential relationship between the two above parameters. We have found that a highly linear relationship is present between R and w/c concentration at the samples. Nevertheless, when the same linear model is adopted to describe the relationship between v and w/c, the value of r decreases significantly. Thus, we have performed a multiple regression analysis which takes into account the impact of different concrete constituents (water, cement, sand, etc.) on ultrasound propagation speed. One of the most relevant practical issues addressed in our study is the estimation of the hardening curve of concrete, which can be used to quantify the viability of applying the proposed method in a real scenario. Subsequently, we also show a detailed analysis of the temporal evolution of v and R through 61 days, beginning at the date where the samples were manufactured. After analyzing both parameters separately, a double reciprocal relationship is deduced. Using the above parameters, we develop an NDE-based model which can be used to estimate hardening time of concrete samples.     

Topological localized molecular orbitals

Intrinsic and external π-orbital localization procedures which rely only on molecular topology are proposed and discussed. Localized molecular orbitals obtained by application of these procedures are referred to as ‘topological localized molecular orbitals”.