Thermodynamic and shape memory properties of TPI/HDPE hybrid shape memory polymer

The traditional processing technology of shape memory polymer composites is complex and the cost of high performance filler is high. Therefore, low-cost high density polyethylene (HDPE) was introduced into trans-1,4-polyisoprene (TPI) matrix as reinforcing phase, and a novel shape memory polymer was prepared by mechanical melt blending, which fully exerted the excellent properties of plastic and rubber. Because of the difference in molecular chain distribution between different blend ratios of TPI/HDPE hybrid SMPCs specimens, the change of the blend ratio of the two components affects the thermodynamic and shape memory properties of the SMPCs. A series experimental results show that the TPI/HDPE hybrid SMPCs with the blend ratio of 80/20 has excellent thermodynamic and shape memory properties. And we believe that the relevant conclusions of this study can provide valuable design reference for the development of high-performance TPI SMPCs.     

Square‐wave Voltammetry of Two‐step Surface Electrode Mechanisms Coupled with Chemical Reactions – A Theoretical Overview

Square‐wave voltammetry (SWV) of so‐called “surface redox reactions” is seen as a simple and efficient tool to quantify large number of drugs, physiologically active substances and other important chemicals. It also provides elegant methods to get access to relevant kinetic and thermodynamic parameters related to many lipophilic compounds. Moreover, with this technique we can study activity of various enzymes by exploring the “protein‐film voltammetry” set up. In this work, we focus on theoretical SWV features of four complex surface electrode mechanisms, in which the electron exchange between the working electrode and the studied redox substrate takes place in two successive steps. While we present large number of calculated square‐wave voltammograms, we give hints to recognize particular two‐step surface mechanism, but also to distinguish it from other similar mechanisms. We present plenty of relevant aspects of surface two‐step surface EE, two‐step surface ECE and surface catalytic EEC’ mechanisms. Moreover, we present for the first time a series of theoretical results related to two‐step surface EECrev mechanism (i. e. two‐step surface reaction coupled to follow‐up reversible chemical step). The simulated voltammetric patterns presented in this work can bring relevant aspects to resolve some experimental situations met in voltammetry of many redox enzymes and other important substances whose electrochemical transformation occurs in two‐steps.     

接触角及其在表面化学研究中的应用

润湿是一种流体取代界面上另一种流体的界面现象,通常是指液体从固体表面取代气体的过程。如在干净玻璃板上加水,排走表面上的空气形成薄的水膜,即为铺展润湿,简称铺展,此过程的特点是原固气界面消失,气液界面扩大,并形成新的固液界面。将固体完全浸渍于液体中,固气界面消失,气液界面不变,形成新的固液界面,此过程为现润湿（浸湿）。液体与固体接触,气液和固气界面减小,形成固液界面的过程为沾湿。润湿过程涉及固体和液     

Direct Patterning of Copper on Polyimide by Site‐Selective Surface Modification via a Screen‐Printing Process

We demonstrate a simple route to fabricating copper circuit patterns on the surface of polyimide film. The copper pattern can be obtained in three steps: 1) Formation of partially potassium hydroxide modified pattern via a screen‐printing process, 2) formation of macromolecular metal complex with copper, and 3) copper metallization by DMAB reduction. The morphologies of these copper patterns are determined by cross‐sectional transmission electronic microscopy (TEM), scanning electronic microscopy (SEM), and atomic force microscopy (AFM). Furthermore, the growing process of the metallic copper film is investigated. The direct patterning of copper patterns onto polyimide substrates is promising for use in electronics industry as a large‐area and low‐cost processing technique.     

A global potential energy surface and time‐dependent quantum wave packet calculation of Au + H2 reaction

A global potential energy surface (PES) corresponding to the ground state of AuH₂ system has been constructed based on 22 853 ab initio energies calculated by the multireference configuration interaction method with a Davidson correction. The neural network method is used to fit the PES, and the root mean square error is only 1.87 meV. The topographical features of the novel global PES are compared with previous PES which is constructed by Zanchet et al. (Zanchet PES). The global minimum energy reaction paths on the two PESs both have a well and a barrier. Relative to the Au + H₂ reactants, the energy of well is 0.316 eV on the new PES, which is 0.421 eV deeper than Zanchet PES. The calculation of Au(²S) + H₂(X¹Σ_g⁺) → AuH(X¹Σ⁺) + H(²S) dynamical reaction is carried out on new PES, by the time‐dependent quantum wave packet method (TDWP) with second order split operator. The reaction probabilities, integral cross‐sections (ICSs) and differential cross‐sections are obtained from the dynamics calculation. The threshold in the reaction is about 1.46 eV, which is 0.07 eV smaller than Zanchet PES due to the different endothermic energies on the two PESs. At low collision energy (<2.3 eV), the total ICS is larger than the result obtained on Zanchet PES, which can be attributed to the difference of the wells and endothermic energies.     

Charge transfer during H/H− collisions with Cu(100) and Cu(111) surfaces

We study the H and H⁻ survival probabilities during collisions with Cu(100) and Cu(111) surfaces, at energies ranging from 0.5 to 5 keV and exit angles ranging from 20° to 90°. Calculations are performed with the Wave‐Packet Propagation method adapted to ion‐surface interactions. The projectile survival probability depends on the perpendicular velocity and the copper face being investigated. Projectile's interaction time with the surface and the distance of closest approach are important factors that influence the survival. The H⁻ survival on Cu(100) is much smaller than on Cu(111) but only at low velocities, while becoming higher or comparable to Cu(111) for higher velocities. For very fast collisions, the copper surface behaves like a jellium, and the electron involved in charge transfer does not “feel” the particularities of the surface band structure anymore. While the H survival on Cu(100) seems to not depend on energy and exit angle, the H survival on Cu(111) is both energy and angle dependent, and it is smaller. The study of partial density of states indicates that strong atom‐surface interactions at short distances and the role played by surface states are important factors in determining the neutral fractions obtained after scattering.     

Adiabatic Potential Energy Surface of the 1,2,3-Trifluorobenzene Cation-Radical

Ab initio study of the adiabatic potential energy surface (PES) for 1,2,3-trifluorobenzene cation-radical was carried out by the ROHF, UHF, MCSCF, MP2, and DFT (B3LYP) methods with the 6-31G* basis set. The PES in question is a pseudorotation surface at all calculation levels. The pseudorotation barrier height does not exceed 3.2 kcal/mol, suggesting a possibility for its manifestations in experimental EPR spectra.     

用低能电子衍射研究Ag(100)表面吸附氯的表面结构

引言我们曾研究了金属镍,铜,钛,钨,铝,铁,银,铂,钼等和非金属硅与石墨及ⅢA—VA与ⅡB—ⅥA化合物晶体等的弛豫、重构和吸附表而的60多个表面结构。本文报道研究Ag(100)c(2×2)—C1表面的结果。Zanazzi和Jona观测了Ag(100)c(2×2)—C1表面结构的21束LEED谱,并采用层—KKR(Korring—Kohn—Rostocker)法,对清洁的Ag(100)表面吸附C1原子时假设了4种结构模型。经理论计算与观测值的比较,提出了C1原子的单层吸附和C1原子与Ag原子     

Fabrication of Gold Nano‐Structures with Azopolymer Templates

Fabrication of gold nano‐patterns has been demonstrated employing surface relief structures created on films of an azobenzene‐functionalized polymer as templates. The surface relief templates were photoinscribed on the azopolymer films in one‐step with two laser beams. Thin layers of gold were over‐coated on the polymer templates by thermal evaporation. Gold lines of a few hundred nanometer width were successfully fabricated by pyrolyzing the azobenzene polymer. Sub‐micron gold dots were also created. The resulting gold structures exhibited the same periodicity as the polymer templates.