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This paper presents the molecular dynamics simulation of 1 mol kg−1 LiPF6 in a binary solvent of ethylene carbonate (EC) and dimethylcarbonate, which is a representative electrolyte solution for lithium-ion batteries. The simulation successfully reproduced the diffusion coefficient, ionic conductivity, and shear viscosity as functions of EC content at 300 K, which had been experimentally determined in our previous study. The Yukawa potential was adopted to model intercharge interactions to reduce computational costs, which consequently allowed us to precisely calculate the conductivity and viscosity by directly integrating time-correlation functions without explicitly modeling the molecular polarization. Breaking down microscopic current correlation functions into components revealed that, whereas the cation–anion attractive interaction dominantly impedes the conduction when the EC content is low, it is the cation–cation and anion–anion repulsive interactions that reduce the conductivity at a high EC content. An analysis of the pressure correlations revealed that all components positively contribute to the viscosity in the binary solvent without the electrolyte. On the other hand, negative terms are observed in five out of six cross correlations in the presence of the electrolyte, implying that these correlations negatively contribute to the shear stress and entropy production, both of which are net positive. [ABSTRACT FROM AUTHOR]

The lithiation mechanism of electrode materials is important for understanding the basic reactions in Li-ion batteries. In particular, zero-strain materials have garnered interest owing to their stable charge–discharge performances. In this study, we investigated the atomistic phase transition mechanism of spinel Li4Ti5O12, a well-known zero-strain material, using high-resolution transmission electron microscopy. A single-crystalline Li4Ti5O12 (100) specimen was prepared and observed in situ at a lattice resolution under electron-beam-assisted lithiation. The lattice fringes originating from the Li plane of the spinel crystal were anisotropically altered during phase transition, suggesting the asymmetrical site shifting of Li atoms during lithiation. This spontaneous symmetry-breaking mechanism for the phase transition is considered essential for the lithiation of spinel lattice. [ABSTRACT FROM AUTHOR]

Based on experimental data, we optimized the potential parameters for the classical molecular dynamics simulation to reproduce the volume and ionic conductivity of the molten alkali-metal carbonates A2CO3 where A = Li, Na, K, Rb, and Cs at T/K = 1223 and ambient pressure. The force field was then applied to the binary mixtures (Li1−xCsx)2CO3 and (Li1−xKx)2CO3. In (Li1−xCsx)2CO3, the diffusion coefficient DCs exceeds DLi at x > 0.6, testifying to the Chemla effect. The net ionic conductivity was broken down into the contributions from the velocity auto- and cross-correlations of each ionic species. The significant negative deviation of the real conductivity of (Li1−xCsx)2CO3 from the one estimated by the Nernst-Einstein (NE) relation is clearly explained by the contribution from the cross correlations; specifically, the cross term between Li+and CO 3 2 − , which is negative at x = 0, significantly shifts to the positive side when x increases, which is dominantly responsible for dampening the conductivity from the NE conductivity. A similar behavior was observed in (Li1−xKx)2CO3 with a less pronounced manner than in (Li1−xCsx)2CO3. These observations corroborate the precedent studies pointing to the trapping of Li+ by the anion when a lithium salt is mixed with another salt of which the cation size is greater than that of Li+. [ABSTRACT FROM AUTHOR]

The effectiveness of a company's open innovation (OI) strategy strongly depends on the performance of the innovation projects it launches. However, OI research has dedicated only scant attention to the role played by the behaviour of individuals involved in these projects. This study focuses on the role played by an open innovation hub (OIH), an in‐house unit supporting and accelerating OI initiatives, and investigates how OIHs influence the innovative behaviour of employees involved in innovation projects. In particular, this study employs social cognitive theory as a theoretical lens and investigates the role of project members' collective efficacy. Specifically, we developed two hypotheses that were tested using empirical analysis, with survey data from 134 individuals involved in OI projects and operating in 16 Japanese companies. Our study contributes to the literature by illuminating how the perceived collective efficacy of the employees involved in an innovation project influences their behaviours. We find that the support offered by an OIH strengthens the project members' perceived collective efficacy and, in turn, supports their innovative behaviour. [ABSTRACT FROM AUTHOR]

To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.jet.2006.10.011 Byline: Kiyohiko G. Nishimura (a), Hiroyuki Ozaki (b) Abstract: When firms make a decision about irreversible investment, they may not have complete confidence about their perceived probability measure describing future uncertainty. They may think other probability measures perturbed from the original one are also possible. Such uncertainty, characterized by not a single probability measure but a set of probability measures, is called 'Knightian uncertainty.' The effect of Knightian uncertainty on the value of irreversible investment opportunity is shown to be drastically different from that of traditional uncertainty in the form of risk. Specifically, an increase in Knightian uncertainty decreases the value of investment opportunity while an increase in risk increases it. Author Affiliation: (a) Policy Board, Bank of Japan, Nihonbashi-Hongokucho 2-1-1, Chuo-ku, Tokyo 103-8660, Japan (b) Faculty of Economics, Keio University, Mita 2-15-45, Minato-ku, Tokyo 108-8345, Japan Article History: Received 3 September 2003; Revised 23 October 2006 Article Note: (footnote) [star] The research reported here was conducted when the first author was a member of the Faculty of Economics of the University of Tokyo before joining the Policy Board of the Bank of Japan. This study was partially supported by a grant from the Economic and Social Research Institute, Cabinet Office, Government of Japan. However, the views expressed here are strictly personal and in no way represent those of the Bank of Japan, the Economic and Social Research Institute, the University of Tokyo, or Keio University.

The aggregation and reaction of 17,19-hexatriacontadiyne molecules are studied on an Au(111) surface and molecular orientation and arrangement are examined by infrared reflection absorption spectroscopy (IRAS) and scanning tunneling microscopy (STM). The results have shown than an ordered monolayer is formed first at the liquid-solid interface and then disordered overlayers with the gauche conformation are grown but removed by a rinse.

The answer to the issue depending on whether an increase in 'uncertainty' is an increase in risk or that in true uncertainty in the sense of Frank Knight is discussed. It shows that in a general framework with an increase in risk increases in reservation wage, an increase in Knightian uncertainty reduces it.

Chemical indices are effective tools for examining the functions and reactivities of stable radical species. In this study, we formulated an approximation to estimate chemical indices using electron density. Theoretical investigations using the developed scheme revealed that surface interactions can tune chemical indices and that the diradical character was enhanced by weak adsorption onto ionic solids with charge–dipole interactions. [ABSTRACT FROM AUTHOR]

A study was conducted on the properties of metastable atom electron spectroscopy and its use for studying adsorbed and clean surfaces. The approach is capable of selectively analyzing outermost surface layers as well as monitor individual orbital distribution. Further studies should focus on quantitative data on the spectra of metastable atom electrons and electron spin.

The existence of an optimum and dynamic programming techniques was derived from abstract assumptions based on primitive utility function U and its W and M primitive aggregators. A non-positive-valued utility function U that is derived from a W dynamic aggregator and an M stochastic aggregator was constructed. The resulting examples exhibit mean growth without the distribution of unbounded support due to the few growth restrictions of non-positive objectives.

By using lithium titanate (LTO) as a model electrode material, the present study proposes a method to describe its equilibrium thermodynamics based on the Monte-Carlo simulation (MC), for which the energetic parameters are determined by the density functional theory (DFT). The electrochemical potential profile is simulated by a simple topological model which consists only of three parameters representing the Li site energies; namely, the potential energy of the 8a site (ε8a), the difference in the site energy between the 8a and 16c sites (Δε) and the repulsion between two Li atoms situated at the adjacent 8a and 16c sites (J). Parameter physics by the MC revealed that the term Δε plays a decisive role, with a collateral effect from J, for characterizing the shape of the potential profile whereas the term ε8a determines its position along the electrochemical potential. For instance, if Δε exceeds the thermal energy at the temperature under consideration, i.e., if Δε ＞ 3kT, the first-order phase transition takes place during which two phases coexist, resulting in a plateau region in the potential profile. On the other hand, if Δε ＜ 3kT, the lithiation of LTO is viewed as a phenomenon above the critical point, above which the material is in a homogeneous uniphasic state. A multiple regression analysis of a set of the total energy calculated by DFT allows us to determine these energetic terms. The MC simulation with the determined parameters well reproduces the shape and position of the experimental potential profile of LTO. Since the determined value, Δε/eV ∼ 0.4, far exceeds the thermal energy at ambient temperature, the potential plateau of LTO is explained by the first-order phase transition as long as the equilibrium state is concerned. [ABSTRACT FROM AUTHOR]

Penning ionization electron spectra (PIES) and ultraviolet photoelectron spectra (UPS) were measured for two kinds of ultrathin films of iron phthalocyanine with different orientation of surface molecules. The local electron distribution of molecular orbitals (MO) at the different parts of the molecule was reflected in the PIES. From this the character of MOs responsible for each band in the PIES and UPS was revealed. The so-called iron 3d bands were assigned to 3d⊥ (dxz , dyz, dz2)-like MOs. The IP values for π MOs were found to be less than ∼12 eV in the solid phase. It was concluded that the type of MOs probed by PIES can be selected if the orientation of molecules is controlled appropriately, which will be of great help to elucidate the electronic structure of complex molecules. [ABSTRACT FROM AUTHOR]

Using density functional theory based calculations and atomic-force-microscopy observations, we investigated the interaction between [RhIII(OEP)(Cl)] (OEP = octaethylporphyrin) and a graphite basal surface, and the electronic structure of [RhIII(OEP)(Cl)]/graphite. The [RhIII(OEP)(Cl)] complex has an electronic structure effective for CO activation, possessing a closed singlet structure as its ground state; hence, both σ-donation from the CO molecule (anode-reaction reactant) to RhIII, and π-back-donation from RhIII to CO, occur, because the [RhIII(OEP)(Cl)] complex does not have a singlet occupied molecular orbital on the porphyrin ring, the π–π stacking interaction between porphyrin and graphite is not present and their interaction is dominated by dispersion forces. The [RhIII(OEP)(Cl)] complex easily diffused on the graphite basal surface, and an aggregated structure of [RhIII(OEP)(Cl)] was observed by atomic force microscopy. The difference of the electronic structures of [RhIII(OEP)(Cl)] before and after its adsorption is very small, the dispersion force being the dominant force for the adsorption. However, the lowest unoccupied molecular orbital of [RhIII(OEP)(Cl)]/graphite is a σ bonding orbital between RhIII and graphite that will cause fast electron transfer from [RhIII(OEP)(Cl)] to graphite during the CO electro-oxidation; this would be a reason why the carbon-supported [RhIII(OEP)(Cl)] has high catalytic activity for CO electro-oxidation. [ABSTRACT FROM AUTHOR]

A study is conducted to demonstrate that variable-temperature STM under ultrahigh vacuum (UHV) helps to observe two interconvertible phases of PD in a monolayer of sashlike polymer atomic sash(AS) on a graphite (0001) surface. The monolayer of the sashlike PD atomic sash on graphite (0001) exhibits two interconvertible phases.

A single sheet of a clothlike macromolecule (atomic cloth; 4 Å thick) comprising the columns of polydiacetylene and polyacetylene chains alternately crosslinked to the rows of alkyl chains was prepared by the photopolymerization of 1,15,17,31-dotriacontatetrayne molecules laid flat in a monolayer. This process was monitored by Penning ionization electron spectroscopy. © 1995 American Institute of Physics. [ABSTRACT FROM AUTHOR]

The glycosylation pattern of a humanized anti-EGFR×anti-CD3 bispecific single-chain diabody with an Fc portion (hEx3-scDb-Fc) produced by recombinant Chinese hamster ovary cells was evaluated and compared with those of a recombinant humanized anti-IL-8 antibody (IgG1) and human serum IgG. N-Linked oligosaccharide structures were estimated by two-dimensional high-performance liquid chromatography and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry. No sialylation was observed with purified hEx3-scDb-Fc and the anti-IL-8 antibody. From the analysis of neutral oligosaccharides, approximately more than 90% of the N-linked oligosaccharides of hEx3-scDb-Fc and the anti-IL-8 antibody were alpha-1,6-fucosylated. The galactosylated biantennary oligosaccharides comprise over 40% of the total N-linked oligosaccharides in both hEx3-scDb-Fc and the anti-IL-8 antibody. The fully galactosylated biantennary oligosaccharides from hEx3-scDb-Fc and the anti-IL-8 antibody accounted for only 10% of the N-linked; however, more than 20% of the N-linked oligosaccharides were fully galactosylated biantennary oligosaccharides in human serum IgG. The glycosylation pattern of hEx3-scDb-Fc was quite similar to that of the anti-IL-8 antibody. [ABSTRACT FROM AUTHOR]

The article presents the study investigating the reaction between green fluorescent protein (GFP)-tagged human enolase and the rhodamine-labeled DNA fragment using the fluorescent resonance energy transfer (FRET) assay. The said method can be used in studying key amino acids in binding proteins and the relative affinity of mutants for the wild type.

Suppose that an economic agent is100% certain that uncertainty she faces is characterized by a particular probability measure, but that she has a fear that, with100% chance, her conviction is completely wrong and she is left perfectly ignorant about the true measure in the present as well as in the future. This situation is often called “-contamination of confidence.” The purpose of this paper is to provide a simple set of behavioral axioms under which the decision-maker’s preference is represented by the Choquet expected utility with the-contamination of confidence. [ABSTRACT FROM AUTHOR]

It is known that functional polypropylenes having styrene and methacrylate group at the chain end are prepared by living polymerization with soluble tris(2-methyl-1,3-butandionato) vanadium/diethyl aluminum chloride catalyst system. Copolymerizatio of functional polypropylene with another monomer can produce a new graft copolymer having polypropylene as a side chain. We obtained a graft copolymer with polystyrene and polypropylene by copolymerization of styrene with functional polypropylene by using Ti complex/MAO catalyst system. Another graft copolymer having polyacrylic acid and polypropylene was synthesized by radical copolymerization with acrylic acid and functional polypropylene. [ABSTRACT FROM AUTHOR]

Examines alkadiyne monomolecular layers formed on graphite on the formation of sash-like carbon network (atomic ash) by photopolymerization at various temperatures. Study the monomer and polymer layers by STM; Surface topochemical reaction.