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Pigment violet 19 – a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution

16-12-2014 | Benoît Champagne; Vincent Liégeois; Freddy Zutterman, Photochemical & Photobiological Sciences, 2014

A typical quinacridone pigment, PV19, has been used to analyze the impact of several computational parameters on the UV/vis absorption band shape in solution, simulated using density functional theory and time-dependent density functional theory levels of approximation. These encompass, (i) the ...


Preparation of Thermosensitive Hollow Imprinted Microspheres via Combining Distillation Precipitation Polymerization and Thiol‐ene Click Chemistry

12-12-2014 | Cong Guo, Bing Wang, Juanjuan Shan, Chinese Journal of Chemistry, 2014

Abstract Hollow molecular imprinted polymer microspheres were prepared by distillation precipitation polymerization with (S)‐(+)‐ibuprofen (S‐IBF) as template molecule and acrylamide (AM) as functional monomer. Using the silicon dioxide (SiO2, 180 nm) modified by 3‐(trimethoxysilyl)propyl ...


Structure and Properties of Citrate Overlayers Adsorbed at the Aqueous Au(111) Interface

12-12-2014 | Louise B. Wright; P. Mark Rodger; Tiffany R. Walsh, Langmuir, 2014

One of the most common means of gold nanoparticle (AuNP) biofunctionalization involves the manipulation of precursor citrate-capped AuNPs via ligand displacement. However, the molecular-level structural characteristics of the citrate overlayer adsorbed at the aqueous Au interface at neutral pH ...


Strategic Design of Three-Dimensional (3D) Urchin-Like Pt–Ni Nanoalloys: How This Unique Nanostructure Boosts the Bulk Heterojunction Polymer Solar Cells Efficiency to 8.48%

12-12-2014 | Shang-Wei Chou; Hsieh-Chih Chen; Zhiyun Zhang; Wei-Hsuan Tseng; Chih-I Wu; Ya-Yun Yang; Ching-Yen Lin; Pi-Tai Chou, Chemistry of Materials, 2014

In this study, a simple and systematic shape-controlled synthetic protocol for tailoring nanoscale structures to generate large and monodispersed of three-dimensional (3D) urchin-like Pt–Ni multipods (MPs) and spherical nanoparticles (NPs) is reported, for which the mechanism of production is ...


Viscosity and Density of Aqueous Solutions of Carbon Dioxide at Temperatures from (274 to 449) K and at Pressures up to 100 MPa

12-12-2014 | Mark McBride-Wright; Geoffrey C. Maitland; J. P. Martin Trusler, Journal of Chemical & Engineering Data, 2014

The viscosity and density of aqueous solutions of carbon dioxide having mole fractions of CO2 of 0.0086, 0.0168, and 0.0271 are reported. The measurements were made in the single-phase compressed liquid region at temperatures between (294 and 449) K at pressures up to 100 MPa; additional density ...


Equilibrium Adsorption of Hexahistidine on pH-Responsive Hydrogel Nanofilms

12-12-2014 | Gabriel S. Longo; Monica Olvera de la Cruz; Igal Szleifer, Langmuir, 2014

We present a molecular theory to study the adsorption of different species within pH-sensitive hydrogel nanofilms. The theoretical framework allows for a molecular-level description of all the components of the system, and it explicitly accounts for the acid–base equilibrium. We concentrate on ...


Solution-processed ferroelectric terpolymer nanocomposites with high breakdown strength and energy density utilizing boron nitride nanosheets

09-12-2014 | Qi Li; Guangzu Zhang; Feihua Liu; Kuo Han; Matthew R. Gadinski; Chuanxi Xiong; Qing Wang, Energy & Environmental Science, 2014

The development of high-performance capacitive energy storage devices is of critical importance to address an ever-increasing electricity need. The energy density of a film capacitor is determined by the dielectric constant and breakdown strength of dielectric materials. With the highest ...


Optimization of bioleaching conditions for metal removal from spent zinc‐manganese batteries using response surface methodology

08-12-2014 | Zhirui Niu, Qifei Huang, Baoping Xin, Chenhao Qi, JunFei Hu, Shi Chen, Yuping Li, Journal of Chemical Technology & Biotechnology, 2014

Abstract BACKGROUND As a special residue containing zinc and manganese, the spent Zn‐Mn batteries cause a serious concern due to their toxicity, abundance and permanence in the environment, and biotechnological recovery of Zn and Mn is one of methods of recycling this waste. Identification ...


New polynomial strain energy function; application to rubbery circular cylinders under finite extension and torsion

08-12-2014 | Marzieh Bahreman, Hossein Darijani, Journal of Applied Polymer Science, 2014

ABSTRACT In this article, a strain energy density function is proposed in terms of the principal invariants of the left Cauchy‐Green strain tensor for Rubber‐like materials. This model due to its mathematical structure lies in the category of polynomial hyperelastic models. To compare the ...


IJMS, Vol. 15, Pages 22642-22660: Highly Soluble Monoamino-Substituted Perylene Tetracarboxylic Dianhydrides: Synthesis, Optical and Electrochemical Properties

08-12-2014 | Chen, Kew-Yu ; Chang, Che-Wei, International Journal of Molecular Sciences, 2014

Three dialkylamino-substituted perylene tetracarboxylic dianhydrides with different n-alkyl chain lengths (n = 6, 12 or 18), 1a–1c, were synthesized under mild conditions in high yields and were characterized by 1H NMR, 13C NMR and high resolution mass spectroscopy. Their optical and ...


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