Lattice study of dense matter with two colors and four flavors

We present results from a simulation of SU(2) lattice gauge theory with N _f = 4 flavors of Wilson fermion and non-zero quark chemical potential μ, using the same 12³×24 lattice, bare gauge coupling, and pion mass in cut-off units as a previous study (S. Hands, S. Kim, J.I. Skullerud, Phys. Rev. D 81, 091502(R) (2010)) with N _f = 2 . The string tension for N _f = 4 is found to be considerably smaller implying smoother gauge field configurations. Thermodynamic observables and order parameters for superfluidity and color deconfinement are studied, and comparisons drawn between the two theories. Results for quark density and pressure as functions of μ are qualitatively similar for N _f = 2 and N _f = 4 ; in both cases there is evidence for a phase in which baryonic matter is simultaneously degenerate and confined. Results for the stress-energy tensor, however, suggest that while N _f = 2 has a regime where dilute matter is non-relativistic and weakly interacting, N _f = 4 matter is relativistic and strongly interacting for all values of μ above onset.     

Study of the Crystallization of an Aromatic Poly-ether-ketone (PK99) by Calorimetric and X-ray Analysis

An analysis of the crystallization behaviour of a new poly(aryl-ether-ether-ketone-ketone), PK99, by differential scanning calorimetry (DSC) and wide-angle X-ray diffraction (WAXD) is presented. Isothermal crystallization TG were obtained in the whole range between the glass transition temperature (T _g) and the melting temperature (T _m) as a consequence of the slow crystallization kinetics stemming from the closeness of these transitions. The calorimetric results, compared with WAXD data, were applied to determine the theoretical melting temperature and crystallization enthalpy. The DSC and WAXD data were combined in order to calculate the total amount of the crystallizable fraction of the polymer, and a model was proposed to explain the difference between the fractions of crystallinity observed with these techniques. The thermal and X-ray data were also correlated with different lamellar morphologies arising from the crystallization conditions. Finally, DSC experiments on the crystallized sample were used to detect the presence of a rigid amorphous phase which does not relax at T _g. This revised version was published online in July 2006 with corrections to the Cover Date.     

Structural features of organic anions: 7-Norbornadienyllithium

The structure of 7-norbornadienyllithium, a homoantiaromatic carbanion, is investigated with the semiempirical MNDO molecular orbital method. Alkene out-of-plane bendings persist even when the metal is fully solvated. The structural integrity of the monomer is retained in the dimer and solvated dimer; previously proposed dimers are inconsistent with lithium bonding and are not minimum energy structures on the MNDO hypersurface.     

The synthesis, structural characterization and in vitro anti-cancer activity of novel N-(3-ferrocenyl-2-naphthoyl) dipeptide ethyl esters and novel N-(6-ferrocenyl-2-naphthoyl) dipeptide ethyl esters

N-(3-ferrocenyl-2-naphthoyl) dipeptide esters (5-7) and N-(6-ferrocenyl-2-naphthoyl) dipeptide esters (8-10) were prepared by coupling either 3-ferrocenylnaphthalene-2-carboxylic acid 2 or 6-ferrocenylnaphthalene-2-carboxylic acid 4 to the dipeptide ethyl esters GlyAla(OEt) (5, 8), AlaGly(OEt) (6, 9), and AlaAla(OEt) (7, 10) using the standard N-(3-dimethylaminopropyl)-N′-ethylcarbodiimide hydrochloride (EDC), 1-hydroxybenzotriazole (HOBt) protocol. All the compounds were fully characterized using a combination of ¹H NMR, ¹³C NMR, DEPT-135 and ¹H-¹³C COSY (HMQC) spectroscopy, electrospray ionization mass spectrometry (ESI-MS) and cyclic voltammetry (CV). In vitro, the cytotoxic effects of compounds 5-10 show improvements over the corresponding N-(ferrocenyl)benzoyl derivatives, with IC₅₀ values against the H1299 lung cancer cells ranging from 1.2 μM to 8.0 μM. N-(6-ferrocenyl-2-naphthoyl)-glycine-l-alanine ethyl ester 8 was found to be the most active derivative of the naphthoyl series so far, displaying an IC₅₀ value of 1.3 ± 0.1 μM. This value is slightly lower than that found for the clinically employed anti-cancer drug cisplatin (IC₅₀ = 1.5 ± 0.1 μM against H1299).     

Morphological and thermal behavior of porous biopolymeric nanoparticles

The aim of the present work is to design, develop and characterize biodegradable polymeric nanoparticles having well defined size and porous morphology. Poly(dl-lactide-co-glycolide) (PLGA) and poly(l-lactide) (PLLA) nanoparticles (NPs) were prepared by double emulsion method with subsequent solvent evaporation. NPs were characterized by electron microscopes, dynamic light scattering, XRD and thermal properties by differential scanning calorimetry and thermogravimetry. Finally, the in vitro degradation analysis was also performed. Biodegradable NPs display a spherical surface structure with a homogeneous size distribution, and an average diameter of 180 nm for PLLA and 218 nm for the PLGA. The NP nanoporous structure was analyzed by an innovative thermal method: thermoporosimetry, providing information about nanopore dimensions. In vitro degradation studies demonstrate the gradual surface aggregation and degradation of NPs and the effects on polymer properties. Biopolymeric porous nano-systems may offer promise properties for revolutionary improvements in tissue engineering, diagnosis and targeted drug delivery systems.     

Thermally-activated shape memory behaviour of bionanocomposites reinforced with cellulose nanocrystals

Bionanocomposites with thermally-activated shape memory ability have been designed based on a synthesized poly(ester-urethane) matrix reinforced with both neat and functionalized cellulose nanocrystals. The functionalization of the cellulose nanocrystals was performed by grafting poly(l-lactic acid) (PLLA) chains onto their surface. The matrix has a block copolymer structure of two biodegradable and biocompatible polymers, poly(ε-caprolactone) (PCL) and PLLA. This research is focused on the effects of cellulose nanofillers on the thermally-activated shape memory response of the neat matrix confirming that the bionanocomposites are able to show shape memory effects at 35 °C, close to the human body temperature, making these materials good candidates for biomedical applications. Three thermo-mechanical cycles at 50 % of deformation were performed in order to check the thermally-activated shape memory ability of the bionanocomposites and to determine the shape memory parameters, namely the strain fixity (R_f), and the strain recovery (R_r) ratio. Both bionanocomposites, with neat and functionalized cellulose nanocrystals, present excellent shape memory behaviour maintaining the recovery behaviour at values of about 90 % as measured previously for the pure matrix, indicating that the addition of the nanofiller maintains the good ability to recover the initial shape of the matrix. The cellulose nanofillers clearly improve the ability of the polymer to fix the temporary shape. In fact, the bionanocomposites show R_f at about 90 %. Moreover, bionanocomposites reinforced with the functionalized cellulose nanocrystals maintain constant their performance during all the thermo-mechanical cycles thus confirming that the improvement in the shape memory behaviour can be mainly attributed to the increase of the interactions between the functionalized cellulose nanocrystals with the polymeric matrix.     

Neptunium(III) application in extraction chromatography

This paper describes a novel strategy for actinide separation by extraction chromatography with Np(III) valence adjustment. Neptunium(IV) was reduced to Np(III) using Cr(II) and then selectively separated from uranium (IV) on a TEVA resin. After elution, Np(III) was retained on a DGA resin in order to remove any detrimental chromium impurities. Neptunium(III) formation was demonstrated by the complete and selective elution of Np from TEVA resin (99 ± 7%) in less than 12 mL of 9 M HCl from U(IV) (0.7 ± 0.7%). It was determined by UV–visible and kinetic studies that Cr(II) was the only species responsible for the elution of Np(IV) as Np(III) and that the Cr(II) solution could be prepared from 2 to 30 min before its use without the need of complex degassing systems to prevent the oxidation of Np(III) by oxygen. The methodology proposed here with TEVA/DGA resins provides removal of Cr(III) impurities produced at high decontamination factors (2.8 × 10³ and 7.3 × 10⁴ respectively).     

A pyrophosphate-responsive gadolinium(III) MRI contrast agent

This study shows that the relaxivity and optical properties of functionalised lanthanide‐DTPA‐bis‐amide complexes (lanthanide=Gd³⁺ and Eu³⁺, DTPA=diethylene triamine pentaacetic acid) can be successfully modulated by addition of specific anions, without direct Ln³⁺/anion coordination. Zinc(II)‐dipicolylamine moieties, which are known to bind strongly to phosphates, were introduced in the amide “arms” of these ligands, and the interaction of the resulting Gd–Zn₂ complexes with a range of anions was screened by using indicator displacement assays (IDAs). Considerable selectivity for polyphosphorylated species (such as pyrophosphate and adenosine‐5′‐triphosphate (ATP)) over a range of other anions (including monophosphorylated anions) was apparent. In addition, we show that pyrophosphate modulates the relaxivity of the gadolinium(III) complex, this modulation being sufficiently large to be observed in imaging experiments. To establish the binding mode of the pyrophosphate and gain insight into the origin of the relaxometric modulation, a series of studies including UV/Vis and emission spectroscopy, luminescence lifetime measurements in H₂O and D₂O, ¹⁷O and ³¹P NMR spectroscopy and nuclear magnetic resonance dispersion (NMRD) studies were carried out.     

Automated molecule editing in molecular design

The ability to modify chemical structures in an automated and controlled manner is useful in molecular design. This Perspective introduces the MUDO molecule editor and shows how automated molecule editing can be used to standardize structures, enumerate tautomeric and ionization states, identify matched molecular pairs. Unlike its predecessor Leatherface, MUDO can also process 3D structures and this capability can be used to link non-covalently docked ligands to proteins.     

The synthesis,structural characterization and biological evaluation of N‐(ferrocenylmethyl amino acid) fluorinated benzene‐carboxamide derivatives as potential anticancer agents

A series of N‐(ferrocenylmethyl amino acid) fluorinated benzene‐carboxamide derivatives 4b , 4c , 4d , 4e , 4f , 4g , 4h , 4i and 5b , 5c , 5d , 5e , 5f , 5g , 5h , 5i have been synthesized by coupling ferrocenylmethyl amine 3 with various substituted N‐(fluorobenzoyl) amino acid derivatives using the standard N‐(3‐dimethylaminopropyl)‐N′‐ethylcarbodiimide hydrochloride, 1‐hydroxybenzotriazole protocol. The amino acids employed in this study were glycine and L‐alanine. All of the compounds were fully characterized using a combination of ¹H NMR, ¹³C NMR, ¹⁹F NMR, distortionless enhancement by polarization transfer (DEPT)‐135, ¹H–¹H correlation spectroscopy (COSY) and ¹H–¹³C COSY (heteronuclear multiple‐quantum correlation) spectroscopy. The compounds were biologically evaluated on the oestrogen‐positive MCF‐7 breast cancer cell line. Compounds 4g , 4i , 5h and 5i exhibited cytotoxic effects on the MCF‐7 breast cancer cell line. N‐(Ferrocenylmethyl‐L‐alanine)‐3,4,5‐trifluorobenzene‐carboxamide ( 5h ) was the most active compound, with an IC₅₀ value of 2.84 μm . Compounds 4i , 5h and 5i had lower IC₅₀ values than that found for the clinically employed anticancer drug cisplatin (IC₅₀ = 16.3 μm against MCF‐7). Guanine oxidation studies confirmed that 5h was capable of generating oxidative damage via a reactive oxygen species‐mediated mechanism. Copyright © 2013 John Wiley & Sons, Ltd.