Ordered CdS nanostructures were synthesized under controlled conditions via a low-temperature solution-phase procedure. Bismuth triiodide (BiI3) sheets were selected because of their dissolvable, two-dimensional template which confines the growth of CdS nanowires (NWs). By adjusting the BiI3 sheet size and reaction temperature, square grid planar CdS NWnetworks, woven CdS NWnetworks, and CdS NWarrays were synthesized. Transmission electron microscope analysis, X-ray diffraction pattern, and photoluminescence (PL) test indicated that these nanostructures have a desirable crystalline structure. The field emission measurements of the square grid planar CdS NW networks, the woven CdS NW networks, and the CdS NW arrays revealed that the modification of the CdS NWs' alignment from horizontal to vertical resulted in the enhancement of their electron field emission properties.

The first lithiation of a graphite electrode in 1 mol·L-1 LiPF6-EC (ethylene carbonate):DEC(diethyl carbonate):DMC(dimethyl carbonate) electrolyte at 25 and 60 ℃, and in 1 mol·L-1 LiPF6-EC:DEC:DMC+5% VC (vinylene carbonate) electrolyte at 60 ℃ were investigated by electrochemical impedance spectroscopy (EIS) combined with cyclic voltammetry (CV). It was found that deterioration of the graphite electrode's electrochemical performance was mainly caused by the unstable solid electrolyte interphase (SEI) film on the electrode's surface in 1 mol·L-1 LiPF6-EC:DEC:DMC electrolyte at 60 ℃. However, the use of VC as an additive to the above electrolyte significantly improved the electrochemical performance of the graphite electrode, which was attributed to an improvement in the stability of the SEI filmthat formed on the graphite electrode's surface.

Hierarchically nano-structured In2S3 hollow microspheres were synthesized by a hydrothermal method and the hollowing effect was attributed to an Ostwald ripening process. Using different amino acids as crystal growth modifiers, In2S3 with different surface morphologies, such as raspberry-like, urchin-like, and flower-like hollow microspheres, were selectively fabricated. The shells of the microspheres were composed of nanosized particles or nanoflakes of In2S3. These results demonstrate that amino acids with different functional groups, such as —NH2, —COOH, and —SH, can induce the formation of different indium sulfide nanostructures. A blue shifted UV band in the UV-Vis spectrum as well as a strong emission at ca 385 nm and a weak emission at ca 364 nm in the photoluminescence (PL) spectrum of In2S3 hollow microspheres indicate strong quantum confinement because of the presence of nanocrystalline particles. Using different amino acids as crystal growth modifiers, microspheres with different surface morphologies were fabricated. These results demonstrate that amino acids with different functional groups can induce the formation of different indiumsulfide nanostructures.

The three dimensional structure of human serine racemase (hSR) was modeled and refined using homology modeling and molecular dynamics simulation. This model was assessed by profile-3D and procheck, which confirmed that the refined model was reliable. Complex structures of peptide inhibitors with hSR were obtained and investigated through ligand-receptor docking studies by a molecular docking program, affinity. The binding pattern predicted by the affinity module revealed that important residues interacted with the peptide inhibitors and the module provided further refinement of the hSR/inhibitor binding interaction that may be used as a basis for new structure-based design efforts.

The photodissociation of o-bromotoluene was studied at 234 and 267 nm using velocity map imaging combined with a resonance-enhanced multiphoton ionization (REMPI) technique. Translational energy distributions suggested that ground state Br(2P3/2) and spin-orbit excited state Br*(2P1/2) fragments were all generated via two dissociation channels: a fast channel and a slow channel. The anisotropy parameters of the fast channels were determined to be 1.15 (Br) and 0.55 (Br*) at 234 nm, 0.90 (Br) and 0.60 (Br*) at 267 nm. The anisotropy parameters of the slowchannels were 0.12 (Br) and 0.14 (Br*) at 234 nm, 0.11 (Br) and 0.10 (Br*) at 267 nm. The Br and Br*fragments of the slow channel were less anisotropic than those of the fast channel. The total relative quantumyields of Br (Φ(Br)) were 0.67 at 234 nm and 0.70 at 267 nm. Ground state Br(2P3/2) was the main product fromthe photolysis of o-bromotoluene at 234 and 267 nm. We propose that the fast channel originates from excitation of bound excited singlet (π, π*) states followed by predissociation along repulsive (n,σ*) states. The anisotropy parameters of the slowchannelswere close to zero indicating a hot dissociation mechanism on a highly vibrational ground state followed the internal conversion of the excited singlet state.

The efficiency of the neighbor list al rithm in molecular dynamics simulation depends on the parameters chosen. By using the free-particle approximation and the diffusion approximation we can calculate the central processing unit (CPU) time that is used for the simulation. The free-particle approximation can be used in the case of low density or a small skin radius while the diffusion approximation can be used in the case of high density or a large skin radius. Combining the results of these two approximations optimal parameters may be selected and thus CPU time can be saved. Our result coincides with the result of the simulation based on Lennard-Jones fluid systems.

Nitrogen is a common impurity found in diamonds. We used three nonequivalent models to study carbon and nitrogen coadsorption on Ni(111) surface. Density functional theory (DFT) calculations were performed to study the influence of nitrogen upon the transformation of carbon's electronic structure during diamond synthesis. Three carbon adsorption models were constructed for comparison. Results indicated that nitrogen atoms destabilize the adsorption system and that the interaction between adatoms could not be ignored. According to the calculated interaction energies, the C-C interaction was stronger than the C-N interaction. Differences in the partial density of states (PDOSs) among the models suggested that the N-C interaction also improved catalysis to some extent, but this effect was not evident in comparison to the C-C interaction. The obtained atomic geometry and PDOS also indicated formation of CN compounds or graphite-like impurities if the adatom distance was too short, because they would occupy the same Ni(111)-(1×1) unit cell.

Multi-walled carbon nanotubes (MWCNTs) were purified and chopped by nitric acid. Tin dioxide filled MWCNTs were prepared via a diffusion method. A tin dichloride solution was mixed with AgNO3, filtered and then MWCNTs were sonicated in the filtrate. After calcination in N2 atmosphere the salt filled in the MWCNTs decomposed to SnO2. Structural and morphological characterization of the composite material by X-ray diffraction (XRD) and transmission electron microscopy (TEM) showed that the MWCNTs were filled with discrete nano-SnO2 particles. Compared to pristine MWCNTs and purified-MWCNTs, the SnO2-filled MWCNTs exhibited high capacity and od cyclability during charge-discharge cycling. The SnO2/MWCNTs nanocomposites showed better cyclability than pure SnO2 nano-materials.

Benefiting Qi and activating blood mechanism of traditional Chinese medicine (TCM) at the molecular level were studied by computational methods including analysis of molecular similarity, molecular docking, and the technology of network. It was found that computer methods could distinguish the structural diversity of compounds fromTCMand could reveal the molecular mechanism of the interaction between effective compounds and their related targets. The construction and analysis could intuitively trace out the cluster and diversity of compounds, as well as the complex molecular mechanismof the effective compounds and the related targets.

The ring-opening polymerization process of ethylene oxide as initiated by sodium methoxide was studied using the density functional theory (DFT)/Dmol3method. Various steps of this polymerization reaction were analyzed by frontier orbital theory. For the chain initialization step, no energy barrier was apparent for the exothermic reaction and the energy released was 92.560 kJ·mol -1. The chain growth step needed to overcome a 100.951 kJ·mol-1 energy barrier. Frontier orbitals of chain growth species and those of ethylene oxide were similar and symmetric, so the ring-opening polymerization of ethylene oxide could occur smoothly. When adding a protonic acid, such as oxalic acid or phosphoric acid into the system, the polymerization chain growth would be terminated immediately. In addition, transition states were analyzed and confirmed while a potential energy diagram versus reaction coordinates was compiled for this polymerization process.

Properties of selenocystine self-assembled monolayers at ld electrode (SeCys SAMs/Au) and hexadecyltrimethylammonium bromide (CTAB)-selenocystine self-assembled bilayers at a ld electrode (CTAB-SeCys SAMs/Au) were investigated by electrochemical and contact angle experiments. The electrochemical behavior of cytochrome c (Cyt c) on SeCys SAMs/Au and CTAB-SeCys SAMs/Au electrodes are discussed. We show that SeCys and CTAB-SeCys can promote the redox reaction of Cyt c on these electrodes. The promoting effect of CTAB-SeCys is stronger than of SeCys. We found that the current of the redox reaction of Cyt c increased when the concentration of CTAB increased from 1×10-5 to 1×10-4 mol·L-1. The maximumcurrent was observed when the concentration was close to the critical micelle concentration (cmc) of CTAB. The redox peaks of Cyt c on the CTAB-SeCys SAMs/Au electrode are 0.305 and 0.235 V, respectively and the electrochemical behavior is diffusion controlled. The promoting effect of SeCys was found to be due to a combination of SeCys and remnant group of lysine in Cyt c.

Measurement of the space charge capacitance (Mott-Schottky (M-S) plot) is an important method to study semiconductor properties of passive films. The slope of the linear part of the M-S plot of a bipolar semiconductor passive film should change in the depletion region. A uniform expression for the space charge capacitance in the accumulation, depletion and reversion regions was established. The space charge capacitance of a bipolar semiconductor passive film is regarded as capacitance at the passive film/solution interface and the np-junction capacitance at the outer layer film/inner layer film interface in series. The change of slope for the linear part of the M-S plot to the bipolar passive film is well explained by the calculated results. An error would be obtained for the bipolar passive film if the flat potential and carrier density are determined directly fromthe linear zone in the M-S plot.

Temperature programmed desorption (TPD) spectra of benzene, thiophene, and octane on NaYat different heating rates were measured and the order of desorption for the TPD was estimated by the shape of TPD spectra and their characteristic differential curves. A new TPD model using least-squares method was proposed, by which the desorption activation energies, as well as the kinetic parameters of the systems, could be calculated. Based on these experimental spectra, desorption activation energies of benzene, thiophene, and octane on NaY were calculated by a traditional model, the least-squares method, and the first differential curve of the TPD model. The results show that the desorption activation energies at different heating rates calculated by the least-squares method agree well with each other.

The complex chemistry of a methane-air flame doped with phosphorus-containing compounds (PCCs) was determined and it was validated with experimental data. Modeling of partially stirred reactors (PaSR) by stochastic Monte Carlo simulations was carried out to investigate flame inhibition by PCCs considering the effects of turbulent mixing. Effects on flame structures were determined by varying the ratio τmix/τres (the residence time τres and the mixing time τmix). Numerical simulations were performed for a wide range of τmix and τres revealing extinction behaviors. A detailed investigation of catalytic cycles involved in the recombination of key flame radicals is discussed.

The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol·L-1) at 277.0 K was studied using canonical ensemble (NVT) molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process.

CuLaHY zeolite absorbents with different Cu loadings were prepared by the equal volume impregnation method under an air atmosphere. They were characterized by X-ray diffraction (XRD), BET surface area measurement, and X-ray photoelectron spectroscopy (XPS). The crystalline structure and distribution of Cu2+ and La3+ cations in the cages of the Y zeolite were determined by powder XRD. The performance of adsorption desulfurization for CuLaHY zeolite adsorbents was investigated using a model diesel containing dibenzothiophene (DBT). Results showed that a large amount of Cu from the precursor CuCl2 exchanged with the LaHY zeolite and entered the cages of the Y zeolite while a very small amount of Cu from the precursor CuCl2 was highly scattered in the cages of the Y zeolite in the formof CuCl. The La3+ cations and a portion of the Cu2+ cations entered the cages of the Y zeolite and situated at the SI' sites in the beta cages while another portion of the Cu2+ cations situated firmly at the SII and SIII sites in the supercages of the Y zeolites. They were coordinated to skeleton-oxygen atoms and water molecules. Cu2+ cations in the supercages can adsorb DBT molecules from the model diesel and thus become centers of adsorption desulfurization. However, naphthalene molecules will result in competitive adsorption with DBT molecules.

Solid-state complexation of cholic acid (CA)/L-phenylalanine (PAA) using a sealed-heating method was investigated. Powder X-ray diffractometry, IR spectroscopy, powder fluorescence spectroscopy, and differential thermal analysis (DTA) were used to characterize the CA-PAAcomplex. The result showed that PAA, as a guest, was assumed to be included in the channel of the complex formed by CA. While, grinding and co-precipitation methods were also compared to the sealed-heating method for the formation of the CA-PAA complex. It was shown that parts of the PAA were included into the channel of the CA complex during grinding and some solvents were also preferentially included into the guest compounds, which formed a stable cholic acid-solvent complex when co-precipitation method was used.

To study the structure and physicochemical characteristics of cryoprotective agent (CPA) solutions, glycerol has been chosen as a CPA and the molecular dynamics method was used to simulate glycerol and water binary systems with different concentrations. Molecular dynamics trajectories of aqueous glycerol solutions within 2 ns were obtained. After a detailed analysis of trajectories within the last 1 ns, the intermolecular radial distribution functions for C-C, C-O, C-H, O-H, O-O and H-H pairs and the backbone conformation distributions of glycerol molecules were calculated. Based on geometrical criteria, structural and dynamics characteristics of the hydrogen bonding network were analyzed. Distribution percentages and average values of the number of hydrogen bonds per atom(Oand Hatoms) and per molecule (glycerol and water molecules) were calculated. The lifetimes of total hydrogen bonds, hydrogen bonds between water molecules and hydrogen bonds between glycerol and water molecules were also studied.

We prepared PPy/CNTs (polypyrrole/carbon nanotubes) composites for easy application in industrial production. Sodium dodecyl benzene sulfonate (SDBS) was used as a surfactant to produce an electrostatic absorption effect on the surface of CNTs. This effect promoted the adherence of pyrrole monomers to CNTs. CNTs were then covered with polypyrrole by chemical polymerization. Microstructures and components of the obtained materials were characterized by transmission electron microscopy, scanning electron microscopy, and Fourier transform infrared spectroscopy. Electrochemical performances of samples were tested by cyclic voltammetry, and galvanostatic charging/discharging by assembling the materials into electrochemical super capacitors. Results showed that pyrrole monomers could attach to the surface of CNTs via the addition of SDBS. Addition of CNTs effectively diminished the size of PPy and also improved electric and mechanical characteristics of the obtained materials. The electrochemical capacitance of the obtained porous PPy/CNTs composite was 101.1 F·g-1 (organic electrolyte) which was about 5 times that of pristine PPy (about 19.0 F·g-1) and about 4 times that of pristine CNTs (25.0 F·g-1).

Citric acid (CA) was used to modify graphitic activated carbon (AC) to improve the ruthenium distribution and the catalytic activity of Ru/AC catalyst. The influence of CA on the texture of AC and Ru/AC, Ru dispersion and catalytic activity were investigated. Transmission electron microscopy (TEM), thermogravimetric analysis (TGA), CO pulse chemisorption and N2 physisorption indicated that minor amounts of citric acid significantly decreased the surface area of AC and increased the content of oxygen-containing functional groups on the surface of AC. This is the result of preferential adsorption of CA in AC micropores which improves the particle distribution of Ru. The optimal loading sequence is CA followed by RuCl3. A suitable content of CA in Ru/AC catalysts has a remarkable influence on the activities of Ru/AC catalysts at low reaction temperature. The greatest increase of activity was 21.4% for the Ru/AC catalysts treated with CA.

Inhibition performance as well as the growth and decay laws of films formed on Q235 steel in a saturated carbon dioxide salt solution of imidazoline and imidazoline with a thioureido group were investigated by polarization curve and electrochemical impedance spectroscopy (EIS) techniques. Results showed that both types of imidazoline derivative inhibitors were mix-type inhibitors which mainly inhibited anodic processes. At 85 ℃, the film formed in 40 mg·L -1 of the non-thioureido imidazoline inhibitor formed slowly and had poorer adsorption capability than the thioureido-containing imidazoline inhibitor. The non-thioureido imidazoline inhibitor also disrobed easily from the steel. The film of thioureido-containing imidazoline can auto-repair itself. It also had better adsorption and inhibition efficiency compared with the non-thioureido imidazoline inhibitor. The hydrolyzed imidazoline with a thioureido group has poor absorption capability and its film life and inhibition efficiency decreased compared with the thioureido-containing imidazoline inhibitor. In this paper electrochemical results are also explained using quantum chemistry analysis.

The nucleophilic substitution reaction of phenyl chloride groups on chloromethylated cross-linked polystyrene (CMCPS) microspheres was conducted using 5-amino salicylic acid (ASA) as an amination reagent. The resultant product was a salicylic acid-type chelate resin (ASA-CPS). Chelation adsorption behavior of the ASA-CPS resin for metal ions was studied and adsorption thermodynamics as well as the adsorption mechanism was also investigated. The effect of mediumpH on adsorption of the ASA-CPS resin was examined and the chelation adsorption abilities of ASA-CPS for different metal ions were tested. Experimental results show that the salicylic acid-type chelate resin, ASA-CPS, possesses strong chelation adsorption ability for heavy metal ions. The resin is especially od at adsorbing Fe (III) ions and the adsorption capacity can reach 21 g/100 g at room temperature. Adsorption is a process driven by entropy and higher temperatures facilitate the adsorption process and thus increase the adsorption capacity. In the pH range where the hydrolysis of metal ions is inhibited, an increase in the pH value of the medium will strengthen the chelation adsorption ability of the ASA-CPS resin for heavy metal ions. For different metal ions, ASA-CPS exhibits different adsorption abilities with the following order of adsorption capacity: Fe3+>Ni2+>Cu2+>Zn2+.

NH4-βzeolite with hierarchical porous structure was directly prepared in a nearly neutral synthetic systemusing nonionic compound (polyoxyethylene nonyl phenylether) as the mesoporogen and fluoride as a mineralizer. Samples were characterized by powder X-ray diffractometry (PXRD), scanning electron microscopy (SEM), NH3-temprature programmed desorption (NH3-TPD), N2 adsorption/desorption and differential thermogravimetry (DTG). N2 analysis results showed that the synthesized H-(NH4)-βzeolite contained stepwise distributed micro-mesoporous structure. The Barrett-Joyner-Halenda (BJH) method of analyzing the N2 adsorption isothermshowed that the mesopore volume was 0.67 cm3·g-1 and the most probable pore size was about 21.8 nm. This value was higher than that for the conventional H-βzeolite (0.37 cm3·g-1 and 3.8 nm). The large amount of Lewis acid and the moderate amount of Bronsted acid in the H-(NH4)-β zeolite was examined by means of Pyridine-IR spectroscopy. Compared to conventional H-βzeolite, the conversion in the catalytic cracking reaction of mixed C4 hydrocarbons using this H-(NH4)-βzeolite was improved by 15%. Yields for the olefins (ethene and propene) and aromatic hydrocarbons (benzene and toluene) increased by 10%and 3%, respectively.

The incorporation of trimeric phenylenevinylene (TPV) into the interlayer space of montmorillonite (MMT) was performed by an in-situ intercalation method. Effects of storage time on the photoluminescence spectra of TPV/MMT were studied. Photoluminescence analysis of the TPV/MMT composite indicated that the maximal emission band changed from 494 nm (the as-prepared sample) to 438 nm (the sample deposited at room temperature for 180 days). The intrinsic gallery of MMT decreased from 1.52 to 1.22 nm as the storage time increased as shown in X-ray diffraction (XRD) patterns. In IRspectra of TPV/MMT the two bands of the aromatic ring (at 1598 and 1554 cm-1) shifted to lower wavenumbers (at 1506 and 1462 cm-1), respectively, after preservation at room temperature for 180 days. The variational aggregation of the TPV molecule in MMT is discussed according to theoretical and experimental data.

A general model for hydrogen adsorption was derived using Ono-Kondo lattice theory. The maximum monolayer adsorption capacities of hydrogen molecules on zeolites of NaX, CaA, NaA, and ZSM-5 were determined by fitting experimental adsorption data at different temperatures to the general model. The interaction potential between hydrogen molecules and pore surface atoms in the zeolite was calculated using gas-surface Virial coefficients and the Lennard-Jones (12-6) potential model for cylindrical pores. Results show that the general model can correctly describe supercritical experimental adsorption data of hydrogen on zeolites. Maximum monolayer adsorption capacities of hydrogen molecules on zeolites are dependent on the type of zeolite but independent of temperature. The adsorption interaction potential of the hydrogen-zeolite obtained from the above cylindrical pore model and gas-surface Virial coefficients agrees with a previously reported isosteric heat of hydrogen on zeolites. Our results indicate that the adsorption of hydrogen into zeolite pores is predominately caused by physisorption and a hydrogen-hydrogen attractive interaction.

Electrochemical behavior of the composite polymer electrolyte (CPE) prepared from polyvinylidene fluoride-co-hexafluoropropylene(P(VDF-HFP)), poly(methyl methacrylate) (PMMA), and nanosized CaCO3 (SiO2) particles was investigated by confocal laser scanning microscopy, X-ray diffraction (XRD), cyclic voltammetry (CV), and electrochemical impedance spectroscopy (EIS). Results show that CPEs have many micropores, and that the addition of PMMA can increase the absorption potential of the liquid electrolyte and therefore improve ionic conductivity. The best performance of CPE was found at a P(VDF-HFP)/PMMAmass ratio of 1:1. The composite polymer electrolyte that was produced by adding nanosized CaCO3 and SiO2 to a P(VDF-HFP)-PMMA base keeps the amorphous structure of the original polymer base. The ionic conductivity of CPE can reach 3.42 mS·cm-1 and the electrochemical window can be up to 4.8 V at room temperature. A test on Li/CPE/GMS cells showed that the composite polymer electrolyte was compatible with graphite anodes. The battery made from Li/CPE(CaCO3)/LiCoO2 was shown to have a superior rate discharging performance to Li/CPE(SiO2)/LiCoO2.

A series of PdO-CeO2 composite catalysts were prepared using a co-precipitation method and tested for low temperature CO oxidation. The catalysts were further characterized by X-ray diffraction (XRD), the Brunauer-Emmett-Teller (BET) technique, chemisorption of CO, temperature programmed reduction (TPR), and a pulse reaction technique. Results of XRD indicated that CexPd1-xO2-δsolid solution was formed when the catalysts were calcined at 400-800 ℃, while PdOor metal Pd species re-migrated to the catalyst surface when it was calcined at a higher temperature (1000 ℃). The turnover frequency (TOF) for the CO oxidation reaction over these catalysts was found to be independent on the Pd particle size and it increased with increasing the content of CexPd1-xO2-δsolid solution in the catalyst. This suggests that the solid solution might be the active phase for the reaction. Furthermore, pulse reaction results indicated that oxidized Pd species were more active than metallic Pd.

Density functional theory was used to determine the geometric structure and adsorption properties of Pt/Cu(001)-p(2×2)-O surface using ultra-soft pseudo-potential (USPP) methods. The calculation results indicated the Pt/Cu(001)-p(2×2)-O surface in favor of no reconstruction adsorbent model with oxygen atoms adsorbed on hollow sites above platinum atoms of the second layer. The adsorption energy of an oxygen atom is about 2.303 eV with respect to the oxygen molecule. The surface work function for this adsorbate-adsorbent system is estimated to be 5.355 eV. Bond lengths of Cu—O and Pt—O were calculated to be 0.202 and 0.298 nm, respectively. The adsorption height (ZCu—O) of oxygen atoms is about 0.092 nm. Surface electronic structures show that the cohesive effect between adsorbates and adsorbent is mainly due to the hybridization between metal d and oxygen 2p orbitals. The localized surface state is mainly generated at -2.7 eV below the Fermi energy EF.

Sulfonated poly(ether sulfone) (SPES)/boron phosphate (BPO4) composite membranes for application in high temperature proton exchange membrane fuel cells (PEMFCs) were successfully prepared by the sol-gel technique. The structure and performance of the obtained membranes were characterized by thermogravimetric analysis(TGA)-Fourier transform infrared(FTIR) spectroscopy, differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). Results showed that the composite membranes had higher thermal stabilities and glass transition temperatures (Tg), less swelling and excellent oxidative stability. The morphology of the composite membranes indicated that BPO4 particles were uniformly distributed throughout the SPES matrix, which may facilitate proton transport. Proton conductivities of composite membranes increased as BPO4 content increased. SPES/BPO4 composite membranes showed od proton conductivities up to and above 120 ℃. SPES/BPO4 composite membranes are promising materials for possible use in PEMFCs, especially for high-temperature applications.

A series of molecular dynamics simulations were performed to investigate the effect of carbon nanotube diameter on the hydration structure of five different solutes (K+, Mg2+, Cl-, K- and K0) inside carbon nanotubes (CNTs). Simulation results reveal different hydration processes for monocharge, bicharge, and neutral solutes in CNTs. Coordination numbers of monocharge solutes decrease significantly only inside narrow CNTs with diameters less than 0.73 nm. The coordination number of neutral solute is, however, sensitive to the CNT diameter and decrease monotonically as CNT diameters decrease in all the CNTs used in this work. Only the positive monocharge solute has the order of its coordination shell structure vary considerably with a change in CNT diameter. The shells of the other solutes appear to be bulk like in all the CNTs used in this work. The shell order of K+ decreases as CNT diameter decreases for diameters larger than 1.0 nm, and increases as CNT diameter decreases for diameters less than 1.0 nm. Inside the two narrow CNTs with diameters of 0.6 and 0.73 nm, the shell order of K+ is even higher than that found in bulk solution. The hydration of bicharge solute is found to be identical to that in bulk solution in all the CNTs used in this work, even in the narrow CNT with a diameter of 0.6 nm.

Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory or Chemical DFT, is the chemical reactivity theory of DFT. Its framework and some recent developments of Conceptual DFT are briefly reviewed in this article. Introduced in more detail are the reactivity indices such as electronegativity, hardness, softness, Fukui function, electrophilicity index, as well as principles derived from them. Two representative recent developments, the dual descriptor and steric effect quantification, are succinctly summarized. A personal prospective on the future of Conceptual DFT is provided at the end.