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You searched for: Journal RSC advances Remove constraint Journal: RSC advances Publication year rev 7984-2016 Remove constraint Publication year rev: 7984-2016 Source 2016 v.6 no.95 Remove constraint Source: 2016 v.6 no.95
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1. A dynamical coarse-grained model to disclose allosteric control of misfolding β₂-microglobulin

Author:
O. Carrillo-Parramon; G. Brancolini; S. Corni
Source:
RSC advances 2016 v.6 no.95 pp. 93111-93118
ISSN:
2046-2069
Subject:
amino acids; amyloidosis; models
Abstract:
... We developed a Coarse-Grained (CG) model for β₂-microglobulin using one CG bead per aminoacid residue. The CG model was parameterized using atomistic simulations with the aim of investigating the protein dynamical features related to its natural propensity to misfold and aggregate. The pathological self-aggregation of β₂-microglobulin is related to dialysis-related amyloidosis. Despite decades of ...
DOI:
10.1039/c6ra15491c

2. A method to derivatize surface silanol groups to Si-alkyl groups in carbon-doped silicon oxides

Author:
Srikar Rao Darmakkolla; Hoang Tran; Atul Gupta; Shankar B. Rananavare
Source:
RSC advances 2016 v.6 no.95 pp. 93219-93230
ISSN:
2046-2069
Subject:
Fourier transform infrared spectroscopy; X-ray photoelectron spectroscopy; contact angle; copper; dielectric properties; electronic circuits; esterification; hydrides; hydrophilicity; hydrophobicity; moieties; photochemical reactions; semiconductors; silica gel; silicon
Abstract:
... A carbon-doped silicon oxide (CDO) finds use as a material with a low dielectric constant (k) for copper interconnects in multilayered integrated circuits (ICs). Hydrophilic silanol groups (Si–OH) on its surface, however, can attract moisture, thereby causing an undesirable increase in the dielectric constant. Modification of the exposed hydrophilic surface to a hydrophobic functional group provid ...
DOI:
10.1039/c6ra20355h

3. Comment on “The size and structure of selected hydrated ions and implications for ion channel selectivity” by Z.-H. Yang, RSC. Adv., 2015, 5, 1213.

Author:
Andreas A. Zavitsas
Source:
RSC advances 2016 v.6 no.95 pp. 92771-92777
ISSN:
2046-2069
Subject:
aqueous solutions; ion channels; ions; temperature
Abstract:
... Common misconceptions about the properties of water solutions appear in the work of Yang (RSC Adv., 2015, 5, 1213). The issues addressed pertain to all aspects of the properties and behaviors of aqueous solutions of strong electrolytes: proper hydration numbers and their dependence on temperature, the extent of ion pair formation and its effect on hydration numbers, and the correct form of the equ ...
DOI:
10.1039/c6ra13733d

4. Diverse acetals from stoichiometric amounts of aldehydes and alcohols under very mild conditions: a new twist to PPh₃–CCl₄ reagent combination

Author:
Niko S. Radulović; Milan S. Nešić
Source:
RSC advances 2016 v.6 no.95 pp. 93068-93080
ISSN:
2046-2069
Subject:
ambient temperature; amides; carbon tetrachloride; catalysts; esters; ketones; nuclear magnetic resonance spectroscopy; reaction mechanisms; solvents; thermodynamics
Abstract:
... The most frequently utilized method for the preparation of acetals is the reaction of alcohols and aldehydes or ketones, but it suffers from a number of shortcomings: bad thermodynamics, the presence of an acid catalyst and occasionally a complicated reaction workup. Frequently, PPh₃ in combination with CCl₄ has been successfully used in the Appel reaction and for the preparation of esters and ami ...
DOI:
10.1039/c6ra19980a

5. Emergence of low dimensional ferroelectricity in Pr₀.₆₇Ca₀.₃₃MnO₃ nanocrystal arrays

Author:
Vinay Kumar Shukla; Soumik Mukhopadhyay
Source:
RSC advances 2016 v.6 no.95 pp. 93130-93136
ISSN:
2046-2069
Subject:
Raman spectroscopy; ambient temperature; electric field; hysteresis; models; nanocrystals; silicon
Abstract:
... We discuss the emergence of low dimensional ferroelectricity in self-organized Pr₀.₆₇Ca₀.₃₃MnO₃ nanocrystalline arrays deposited on a Si substrate. We observe sharp switching of the electric polarization under an external electric field with nearly rectangular hysteresis loops which persist up to 150 K. We discuss the polarization switching kinetics within the framework of the Kolmogorov–Avrami–Is ...
DOI:
10.1039/c6ra19632b

6. In vitro–in vivo–in silico simulation studies of anti-tubercular drugs doped with a self nanoemulsifying drug delivery system

Author:
Afzal Hussain; Sandeep Kumar Singh; Neeru Singh; Priya Ranjan Prasad Verma
Source:
RSC advances 2016 v.6 no.95 pp. 93147-93161
ISSN:
2046-2069
Subject:
absorption; bioavailability; drug delivery systems; duodenum; in vitro studies; isoniazid; jejunum; pH; particle size; permeability; pharmacokinetics; prediction; rats; rifampicin; solubility; viscosity; zeta potential
Abstract:
... This study aimed to formulate a self-nanoemulsifying drug delivery system (SNEDDS) for enhanced pharmacokinetic (PK) behavior of rifampicin and isoniazid using excipients holding innate anti-mycobacterial activity followed with in vivo–in silico predictions using GastroPlus™. The optimized formulations of rifampicin (RIF-OF1) and isoniazid (INH-OF1) were characterized for drug loading efficiency, ...
DOI:
10.1039/c6ra14122f

7. Large-scale synthesis of high-quality graphene sheets by an improved alternating current arc-discharge method

Author:
Xiaohui Wu; Yang Liu; Hao Yang; Zujin Shi
Source:
RSC advances 2016 v.6 no.95 pp. 93119-93124
ISSN:
2046-2069
Subject:
anodes; electrochemistry; gases; graphene; hydrogen; lithium batteries; nitrogen
Abstract:
... Large-scale synthesis of high-quality graphene sheets is essential for their development from the laboratory to commercial applications. In this work, we report a large-scale production of high-quality graphene sheets through an improved alternating current (AC) arc-discharge method under N₂/H₂ mixed buffer gases, and we successfully obtained ∼2.1 g of graphene sheets in a short arc-discharge peri ...
DOI:
10.1039/c6ra22273k

8. Nature of S₂Se₂ σ(4c–6e) at naphthalene 1,8-positions and models, elucidated by QTAIM dual functional analysis

Author:
Waro Nakanishi; Yutaka Tsubomoto; Satoko Hayashi
Source:
RSC advances 2016 v.6 no.95 pp. 93195-93204
ISSN:
2046-2069
Subject:
hydrogen bonding; models; naphthalene; potential energy; selenium; sulfur
Abstract:
... The nature of extended hypervalent interactions of the ᴮE–*–ᴬE–*–ᴬE–*–ᴮE type is elucidated for 1-(8-MeᴮEC₁₀H₆)ᴬE–ᴬE(C₁₀H₆ᴮEMe-8′)-1′, (1 (ᴬE, ᴮE) = (S, S), 2 (S, Se), 3 (Se, S) and 4 (Se, Se)) and models A–D, ᴮR₂ᴮE⋯(ᴬR)ᴬE–ᴬE(ᴬR)⋯ᴮEᴮR₂ (ᴬR, ᴮR = H and Me). QTAIM dual functional analysis, which we proposed recently, is applied to the analysis. Total electron energy densities Hb(rc) are plotted vers ...
DOI:
10.1039/c6ra17767k

9. Palladium nanoparticles stabilised by cinchona-based alkaloids in glycerol: efficient catalysts for surface assisted processes

Author:
A. Reina; C. Pradel; E. Martin; E. Teuma; M. Gómez
Source:
RSC advances 2016 v.6 no.95 pp. 93205-93216
ISSN:
2046-2069
Subject:
alkaloids; aromatic compounds; catalysts; dechlorination; glycerol; hydrogenation; liquids; nanoparticles; palladium; quinidine; tertiary amines
Abstract:
... Palladium nanoparticles (PdNPs) were synthesised and fully characterised, both in solution and the solid state, using naturally-occurring cinchona-based alkaloids in neat glycerol. These nano-systems were stable under reaction conditions, finding applications in hydrogenation and hydrodehalogenation processes, as a result of their surface-like behaviour. Their reactivity was improved in relation t ...
DOI:
10.1039/c6ra19230k

10. Polarity control and enhanced luminescence characteristics of semi-polar ZnO nanostructures grown on non-polar MgO(100) substrates

Author:
Ramanjaneyulu Mannam; F. Bellarmine; E. Senthil Kumar; Nandita DasGupta; M. S. Ramachandra Rao
Source:
RSC advances 2016 v.6 no.95 pp. 93125-93129
ISSN:
2046-2069
Subject:
diodes; electric field; luminescence; magnesium oxide; nanomaterials; nitrogen; spectroscopy; temperature; zinc oxide
Abstract:
... Enhancing luminescence characteristics is one of the key challenges in ZnO nanostructures for highly efficient UV-blue LEDs and laser diodes. Non-conventional PLD growth parameters have been used to tailor the polar and semi-polar surfaces of ZnO nanostructures on MgO substrates. Despite the similar growth temperature, use of N₂ ambient gas allowed the fabrication of well-aligned polar nanostructu ...
DOI:
10.1039/c6ra21529g

11. Quantitative measurements of charge carrier hopping transport properties in depleted-heterojunction PbS colloidal quantum dot solar cells from temperature dependent current–voltage characteristics

Author:
Andreas Mandelis; Lilei Hu; Jing Wang
Source:
RSC advances 2016 v.6 no.95 pp. 93180-93194
ISSN:
2046-2069
Subject:
diffusivity; glass; quantitative analysis; quantum dots; silver; solar cells; solar energy; temperature; theoretical models
Abstract:
... Non-conventional (anomalous) current–voltage characteristics are reported with increasing frequency for colloidal quantum dot-based (CQD) solar cells. The causes of S-shaped or negative-exponential J–V curves are not well understood. Many attempts made to explain these behaviors do not fully consider the physical electronic transport processes inside the solar cell within a hopping exciton and/or ...
DOI:
10.1039/c6ra22645k

12. Reply to the ‘Comment on “The size and structure of selected hydrated ions and implications for ion channel selectivity”’ by A. Zavitsas, RSC Adv., 2016, 6, 92771

Author:
Zhong-Hua Yang
Source:
RSC advances 2016 v.6 no.95 pp. 93217-93218
ISSN:
2046-2069
Subject:
aqueous solutions; ion channels; ions
Abstract:
... We believe that in Zavitsas' previous work the assumption of “ideality” on an aqueous solution of an electrolyte conflicts with experimental evidence and the calculation of ion-pair formation equilibrium constants to demonstrate the existence of an ion-pair is artificial. ...
DOI:
10.1039/c6ra20549f

13. Special catalytic effects of intermediate-water for rapid shock initiation of β-HMX

Author:
Zheng-Hua He; Jun Chen; Qiang Wu; Guang-Fu Ji
Source:
RSC advances 2016 v.6 no.95 pp. 93103-93110
ISSN:
2046-2069
Subject:
carbon; chemical bonding; cracking; dissociation; energy; explosives; hydroxyl radicals; moieties; nitrogen; oxidants; oxidation; polymers
Abstract:
... Quantum-based multiscale calculations were carried out to reveal the rapid shock initiation mechanism of β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). Tracking the dissociation process of HMX, we discovered a special catalytic action of intermediate-water. During early decomposition of HMX, water and its derivative (·OH) acted as oxidizer, dominated the carbon oxidation reaction, and p ...
DOI:
10.1039/c6ra21384g

14. Thermoresponsive anionic block copolymer brushes with a strongly anionic bottom segment for effective interactions with biomolecules

Author:
Kenichi Nagase; Jun Kobayashi; Akihiko Kikuchi; Yoshikatsu Akiyama; Hideko Kanazawa; Teruo Okano
Source:
RSC advances 2016 v.6 no.95 pp. 93169-93179
ISSN:
2046-2069
Subject:
X-ray photoelectron spectroscopy; biochemical compounds; chromatography; composite polymers; contact angle; hydrophobicity; pH; polymerization; silica; temperature; zeta potential
Abstract:
... Brushes were prepared from a thermoresponsive strongly anionic block copolymer, namely poly(2-acrylamido-2-methylpropanesulfonic acid) (AMPS)-b-poly(N-isopropylacrylamide) (PAMPS-b-PIPAAm), by multistep atom-transfer radical polymerization with pH control of the reaction solution. The prepared block copolymer brushes were characterized using CHN elemental analysis, X-ray photoelectron spectroscopy ...
DOI:
10.1039/c6ra20944k

15. 5-Aminolevulinic acid functionalized boron-nitride and carbon nanotubes as drug delivery vehicles for skin anticancer drugs: a theoretical study

Author:
Pabitra Narayan Samanta; Kalyan Kumar Das
Source:
RSC advances 2016 v.6 no.95 pp. 92547-92559
ISSN:
2046-2069
Subject:
Gibbs free energy; Lewis acids; aminolevulinic acid; antineoplastic agents; binding properties; boron nitride; carbon nanotubes; chemical bonding; chemical reactions; density functional theory; drug carriers; hardness; models; solubility
Abstract:
... An improved delivery of 5-aminolevulinic acid (ALA), a drug used for skin anticancer therapy depends on the nature of the drug carrier. The electronic structure and properties of ALA functionalized zigzag and armchair boron-nitride nanotubes (BNNTs) are studied using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level. A comparison has been made with the results of the corresp ...
DOI:
10.1039/c6ra14693g

16. A CTAB-modified S/C nanocomposite cathode for high performance Li–S batteries

Author:
Xiuzhen Wang; Sai Qin; Pingping Sun; Yueming Sun; Qingyu Xu; Changwei Lai; Qi Fan
Source:
RSC advances 2016 v.6 no.95 pp. 92621-92628
ISSN:
2046-2069
Subject:
batteries; carbon nanotubes; cathodes; cetyltrimethylammonium bromide; foams; graphene oxide; nanocomposites; nickel
Abstract:
... Two unique S/C/Ni foam nanostructure electrodes are fabricated by a facile cetyltrimethyl ammonium bromide (CTAB) modified electrodeposition method. With this strategy, S nanodots and carbon nanocomposites (carbon nanotube (CNT) or reduced graphene oxide (RGO)) are directly deposited onto the Ni foams, which obviously increase the S loading and electron/ion conductivity of the whole electrodes. As ...
DOI:
10.1039/c6ra16361k

17. A new class of nanocomposites of Zn–Al–Bi layered double oxides: large reversible capacity and better cycle performance for alkaline secondary batteries

Author:
Jun Long; Zhanhong Yang; Xiao Zeng; Jianhang Huang
Source:
RSC advances 2016 v.6 no.95 pp. 92896-92904
ISSN:
2046-2069
Subject:
X-ray diffraction; air; aluminum; batteries; bismuth; electrochemistry; electrodes; energy; energy-dispersive X-ray analysis; hydroxides; nanocomposites; nickel; scanning electron microscopy; spectroscopy; transmission electron microscopy; zinc; zinc oxide
Abstract:
... Zn–Al–Bi layered double oxide (Zn–Al–Bi-LDO) nanocomposites with a bilayer structure were prepared by calcining Zn–Al–Bi layered double hydroxides (Zn–Al–Bi LDHs) in an air atmosphere at 600 °C for 6 h. The prepared Zn–Al–Bi-LDO nanocomposite products and the Zn–Al–Bi LDH-based materials are characterized by energy dispersive spectrometry (EDS), X-ray diffraction (XRD), scanning electron microscop ...
DOI:
10.1039/c6ra18164c

18. A regenerable copper mesh based oil/water separator with switchable underwater oleophobicity

Author:
Yi Chen; Xinda Li; Mary J. Glasper; Li Liu; Hyun-Joong Chung; John A. Nychka
Source:
RSC advances 2016 v.6 no.95 pp. 92833-92838
ISSN:
2046-2069
Subject:
copper; cuprous oxide; hydrophilicity; hydrophobicity; kerosene; oils; stearic acid; ultraviolet radiation; wettability
Abstract:
... A Cu₂O coated Cu mesh with micro-scale surface structure was produced by a controlled UV-ozone treatment. The modified Cu mesh exhibited superhydrophilicity and underwater superoleophobicity. To achieve switchable wettability, the mesh's superhydrophilicity was converted to superhydrophobicity by application of a self-assembled monolayer (SAM) with stearic acid (SA), which can be repeatedly revers ...
DOI:
10.1039/c6ra21099f

19. A transparent embedded Cu/Au-nanomesh electrode on flexible polymer film substrates

Author:
Pil-Hoon Jung; Yang Doo Kim; Hak-Jong Choi; Young Hoon Sung; Heon Lee
Source:
RSC advances 2016 v.6 no.95 pp. 92970-92974
ISSN:
2046-2069
Subject:
copper; copper nanoparticles; electrical conductivity; electrodes; films (materials); gold; indium tin oxide; oxidation; polyethylene terephthalates; strength (mechanics); transmittance; wavelengths
Abstract:
... Transparent embedded copper/gold (Cu/Au)-nanomesh electrodes are promising candidates to replace indium tin oxide (ITO). They are fabricated on a polyethylene terephthalate (PET) flexible polymer film using a transfer process on the scale of 11 mm × 11 mm. Because of the oxidation of copper, Cu-nanomesh electrodes have very low electrical conductivity. In order to solve this problem, we fabricated ...
DOI:
10.1039/c6ra12054g

20. Adsorptive removal of dimethyl disulfide from methyl tert-butyl ether using an Ag-exchanged ZSM-5 zeolite

Author:
Ya-wei Zhao; Ben-xian Shen; Hui Sun
Source:
RSC advances 2016 v.6 no.95 pp. 93086-93093
ISSN:
2046-2069
Subject:
Lewis acids; X-ray diffraction; acidity; activation energy; adsorbents; adsorption; air; dimethyl disulfide; endothermy; ion exchange; nitrogen; silver; sorption isotherms; zeolites
Abstract:
... Ion-exchange modification can largely change the adsorption ability of various adsorbents of zeolite. A series of Ag-exchanged ZSM-5 zeolites were prepared using an ion-exchange method and used to remove dimethyl disulfide (DMDS) from methyl tert-butyl ether (MTBE). The structural properties and acidity of the modified zeolite were examined using X-ray diffraction, N₂ adsorption, NH₃-TPD and Py-IR ...
DOI:
10.1039/c6ra17741g