Photoacoustic‐Guided Surgery with Indocyanine Green‐Coated Superparamagnetic Iron Oxide Nanoparticle Clusters

A common cause of local tumor recurrence in brain tumor surgery results from incomplete surgical resection. Adjunctive technologies meant to facilitate gross total resection have had limited efficacy to date. Contrast agents used to delineate tumors preoperatively cannot be easily or accurately used in the real‐time operative setting. Although multimodal imaging contrast agents are developed to help the surgeon discern tumor from normal tissue in the operating room, these contrast agents are not readily translatable. This study has developed a novel contrast agent comprised solely of two Food and Drug Administration approved components, indocyanine green (ICG) and superparamagnetic iron oxide (SPIO) nanoparticles—with no additional amphiphiles or carrier materials, to enable preoperative detection by magnetic resonance (MR) imaging and intraoperative photoacoustic (PA) imaging. The encapsulation efficiency of both ICG and SPIO within the formulated clusters is ≈100%, and the total ICG payload is 20–30% of the total weight (ICG + SPIO). The ICG–SPIO clusters are stable in physiologic conditions; can be taken up within tumors by enhanced permeability and retention; and are detectable by MR. In a preclinical surgical resection model in mice, following injection of ICG–SPIO clusters, animals undergoing PA‐guided surgery demonstrate increased progression‐free survival compared to animals undergoing microscopic surgery.     

Hardystonite improves biocompatibility and strength of electrospun polycaprolactone nanofibers over hydroxyapatite: A comparative study

The aim of this study was to compare physico-chemical and biological properties of hydroxyapatite (HA) and hardystonite (HS) based composite scaffolds. Hardystonite (Ca₂ZnSi₂O₇) powders were synthesized by a sol–gel method while polycaprolactone–hardystonite (PCL–HS) and polycaprolactone–hydroxyapatite (PCL–HA) were fabricated in nanofibrous form by electrospinning. The physico-chemical and biological properties such as tensile strength, cell proliferation, cell infiltration and alkaline phosphatase activity were determined on both kinds of scaffolds. We found that PCL–HS scaffolds had better mechanical strength compared to PCL–HA scaffolds. Addition of HA and HS particles to PCL did not show any inhibitory effect on blood biocompatibility of scaffolds when assessed by hemolysis assay. The in vitro cellular behavior was evaluated by growing murine adipose-tissue-derived stem cells (mE-ASCs) over the scaffolds. Enhanced cell proliferation and improved cellular infiltrations on PCL–HS scaffolds were observed when compared to HA containing scaffolds. PCL–HS scaffolds exhibited a significant increase in alkaline phosphatase (ALP) activity and better mineralization of the matrix in comparison to PCL–HA scaffolds. These results clearly demonstrate the stimulatory role of Zn and Si present in HS based composite scaffolds, suggesting their potential application for bone tissue engineering.     

A new composite of crystalline silicotitanate for sequestration of 137Cs and 90Sr from low-level aqueous waste solution

ABSTRACT

A new composite of crystalline silicotitanate (CST) has been synthesized for the sequestration of Cs and Sr from low-level liquid waste generated in the nuclear industry. The product characterization using X-RAY DEFRACTION (XRD) and Fourier-transform infrared spectroscopy (FTIR) confirmed the presence of CST crystals in the composite. Sorption studies carried out under various test conditions showed that the composite has high affinity for both Cs and Sr. Results of structural characterization of Cs and Sr-loaded CST indicated that the overall structural integrity remained intact after substitution of Na⁺ by Cs⁺ or Sr²⁺. The exceedingly good Cs and Sr sorption performance displayed by the CST composite will find applications in the treatment of nuclear waste.     

DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules

The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss-Jacobi and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for a number of possible coordinate orderings. The rotational, expectation value and transition dipole programs exploit the savings offered by performing integrals on a DVR grid. The new version has been rewritten in FORTRAN 90 to exploit the dynamic array allocations and the algorithm for dipole and spectra calculations have been substantially improved. New modules allow the z-axis to be embedded perpendicular to the plane of the molecule and for the calculation of expectation values.

Program summary

Title of the program: DVR3D suiteCatalogue number: ADTIProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTIProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandProgramming language: Fortran 90No. of lines in distributed program, including test data, etc.: 61 574No. of bytes in distributed program, including test data, etc.: 972 404Distribution format: tar.gz

New version summary

Title of program: DVR3DRJZCatalogue number: ADTBProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTBProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADAKAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: DVR3DRJZ supersedes DVR3DRJComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS, IBM p690 Regatta running AIXProgramming language used in the new version: Fortran 90Memory required to execute: case dependentNo. of lines in distributed program, including test data, etc.: 4203No. of bytes in distributed program, including test data, etc.: 30 087Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PDVR3D has been developed [1], contact the first author for detailsAdditional keywords: perpendicular embeddingDistribution format: gzNature of physical problem: DVR3DRJZ calculates the bound vibrational or Coriolis decoupled rotational-vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates [2]Method of solution: All coordinates are treated in a discrete variable representation (DVR). The angular coordinate uses a DVR based on (associated) Legendre polynomials and the radial coordinates utilise a DVR based on either Morse oscillator-like or spherical oscillator functions. Intermediate diagonalisation and truncation is performed on the hierarchical expression of the Hamiltonian operator to yield the final secular problem. DVR3DRJ provides the vibrational wavefunctions necessary for ROTLEV3, ROLEV3B or ROTLEV3Z to calculate rotationally excited states, DIPOLE3 to calculate rotational-vibrational transition strengths and XPECT3 to compute expectation valuesRestrictions on the complexity of the problem: (1) The size of the final Hamiltonian matrix that can practically be diagonalised. (2) The order of integration in the radial coordinates that can be dealt with within the machine exponent range. Some adjustment in the code may be necessary when large order Gauss-Laguerre quadrature is usedTypical running time: Case dependent but usually dominated by the final (3D) matrix diagonalisation. The test runs take minutes on a fast PCUnusual features of the program: A user supplied subroutine containing the potential energy as an analytic function is a program requirementReferences:

[1]

H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.

[2]

J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.

New version summary

Title of program: ROTLEV3Catalogue number: ADTCProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTCProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADALAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: YesComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOSProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1514No. of bytes in distributed program, including test data, etc.: 12 652Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3 has been developed [1], contact the first author for detailsDistribution format: gzNature of physical problem: ROTLEV3 performs the second step in a two-step variational calculation for the bound rotational-vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinatesMethod of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The angular coordinate is transformed back to a basis set representation. The sparse Hamiltonian matrix can be diagonalised iteratively or in coreRestrictions on the complexity of the problem: The size of matrix that can practically be diagonalisedTypical running time: Case dependent. The sample data takes less than a minute on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3 can provide data to drive DIPOLE3 and/or XPECT3References: [1] H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.

New version summary

Title of program: ROTLEV3BCatalogue number: ADTDProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTDProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADAMAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: YesComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOSProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 2215No. of bytes in distributed program, including test data, etc.: 16 595Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3B has been developed [1], contact the first author for detailsDistribution format: gzNature of physical problem: ROTLEV3B performs the second step in a two-step variational calculation for the bound rotational-vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a bisector embedding [2]Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix can be diagonalised iteratively or in coreRestrictions on the complexity of the problem: The size of matrix that can practically be diagonalisedTypical running time: Case dependent. The sample data takes a few minutes on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3B can provide data to drive DIPOLE3 and/or XPECT3References:

[1]

H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.

[2]

J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.

Program summary

Title of program: ROTLEV3ZCatalogue number: ADTEProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTEProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOSProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 2919No. of bytes in distributed program, including test data, etc.: 17 241Keywords: rotationally excited state, Coriolis coupling, secondary variational method, sparse matrix, vectorised, perpendicular embedding, Radau coordinatesHas code been vectorised or parallelised?: The code has been extensively vectorisedDistribution format: gzNature of physical problem: ROTLEV3Z performs the second step in a two-step variational calculation for the bound rotational-vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a perpendicular embedding [1]Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix is diagonalised in coreRestrictions on the complexity of the problem: The size of matrix that can practically be diagonalisedTypical running time: Case dependent. The sample data takes a few minutes on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZReferences: [1] M.A. Kostin, O.L. Polyansky, J.Tennyson, J. Chem. Phys. 116 (2002) 7564.

New version summary

Title of program: DIPOLE3Catalogue number: ADTFProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTFProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADANAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: YesComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix; SGI Origin 2000; sunfire V750 and V880 systemsProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1921No. of bytes in distributed program, including test data, etc.: 15 685Has code been vectorised or parallelised?: The code has been extensively vectorised. Commands to parallelise the code using OpenMP are included in the sourceDistribution format: gzNature of physical problem: DIPOLE3 calculates dipole transition intensities between previously calculated wavefunction for both rotational and rotational-vibrational transitionsMethod of solution: Integrals over dipole surfaces are constructed using a DVR in all three coordinates, this requires a transformation of the angular wavefunctions. Wavefunctions generated by DVR3DRJZ and ROTLEV3 or ROTLEV3B are then used to give transition intensities for individual pairs of statesRestrictions on the complexity of the problem: The complexity of the problem that can be solved by DVR3DRJZ, ROTLEV3 or ROTLEV3BTypical running time: Case dependent. The test data takes a few seconds on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ and ROTLEV3 or ROTLEV3B. DIPOLE provides data to drive SPECTRA

New version summary

Title of program: SPECTRACatalogue number: ADTGProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTGProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 UnixReference in CPC to previous version: 75 (1993) 339Catalogue identifier of previous version: ACNBAuthors of previous version: J. Tennyson, S. Miller and C.R. Le SueurDoes the new version supersede the original program?: YesProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1037No. of bytes in distributed program, including test data, etc.: 9159Has code been vectorised or parallelised?: As execution times are very short this is usually not importantDistribution format: gzNature of physical problem: SPECTRA generates synthetic, frequency ordered spectra as a function of temperature. Absolute intensities can be calculated if the necessary data to calculate the partition function is suppliedMethod of solution: Transitions are sorted by frequency and weighted using Boltzmann statisticsRestrictions on the complexity of the problem: The complexity of problem that can be solved by other programs in the suiteTypical running time: Case dependent, but very small for sample dataUnusual features of the program: Most data is read directly from DIPOLE3. Some data from DVR3DRJZ and ROTLEV3 or ROTLEV3B may also be required

Program summary

Title of program: XPECT3Catalogue number: ADTHProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTHProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 UnixProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1214No. of bytes in distributed program, including test data, etc.: 9361Distribution format: gzKeywords: Expectation values, Hellmann-Feynman theorem, potential fittingHas code been vectorised or parallelised?: The code has been extensively vectorisedNature of physical problem: XPECT3 calculates expectation of geometrically defined operators using previously calculated wavefunctionsMethod of solution: Integrals over the user defined surfaces are constructed using a DVR in all three coordinates. Wavefunctions generated by DVR3DRJZ and ROTLEV3 or ROTLEV3B are then used to give expectation values for each stateRestrictions on the complexity of the problem: The complexity of problem that can be solved by DVR3DRJZ, ROTLEV3 or ROTLEV3BTypical running time: Case dependent. The test data takes a few seconds on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ and ROTLEV3 or ROTLEV3B.     

Reliable Computation of Frequency Response Plots for Nonrational Transfer Functions to Prescribed Accuracy

We propose algorithms to compute the well known Bode, Nyquist, and Nichols frequency response plots for nonrational transfer functions. The proposed algorithms are very widely applicable—the magnitude and phase functions need to be only bounded and continuous in frequency. The proposed algorithms guarantee that the magnitude and phase plots are reliably computed to a prescribed accuracy, in a finite number of iterations. Through several practical nonrational examples, we demonstrate the superior performance of the proposed algorithm over the widely used routines in MATLAB's control system toolbox and over the conventional gridding method.     

Isomorphous mixing of mesogenic anions and uncharged analogues in organised poly(ehtylene oxide)-alkali salt complexes

The preparation and characterisation of novel ionic polymer liquid crystal complexes of poly(ethylene oxide)–Na⁺ with mesogenic anions and their uncharged structural analogues in homogeneous mixtures are described. The systems discused most fully are the anion of the phenolic mesogen 4-n-hexyloxybenzylidene-4-hydroxy aniline (1 ) with its uncharged analogue 4-n-hexyloxybenzylidene aniline (1a ) and the anion of 5-(4-n-octyloxy-2,3-dicyanophenyleneoxycarbonyl)benzimidazo-le (2 ) and its uncharged analogue 4-octyloxy-2,3-dicyanophenyloxybenzoyl (2 ). Differential scanning calorimetry, wide angle x-ray diffraction and polarised light microscopy show that PEO–Na1 /1a and PEO–Na2 /2a are homogeneous mesogenic phases when Na1 or Na2 are present at 50% or less of the stoichiometric composition in complexes (EO : salt = 3 : 1) and the shortfall is made up from 1a or 2a uncharged analogues of 1a and related systems substituted by methoxy rather than hydrogen do not form homogeneous mixtures.     

SOAR: Simple Opportunistic Adaptive Routing Protocol for Wireless Mesh Networks

Multihop wireless mesh networks are becoming a new attractive communication paradigm owing to their low cost and ease of deployment. Routing protocols are critical to the performance and reliability of wireless mesh networks. Traditional routing protocols send traffic along predetermined paths and face difficulties in coping with unreliable and unpredictable wireless medium. In this paper, we propose a Simple Opportunistic Adaptive Routing protocol (SOAR) to explicitly support multiple simultaneous flows in wireless mesh networks. SOAR incorporates the following four major components to achieve high throughput and fairness: 1) adaptive forwarding path selection to leverage path diversity while minimizing duplicate transmissions, 2) priority timer-based forwarding to let only the best forwarding node forward the packet, 3) local loss recovery to efficiently detect and retransmit lost packets, and 4) adaptive rate control to determine an appropriate sending rate according to the current network conditions. We implement SOAR in both NS-2 simulation and an 18-node wireless mesh testbed. Our extensive evaluation shows that SOAR significantly outperforms traditional routing and a seminal opportunistic routing protocol, ExOR, under a wide range of scenarios.     

Investigations on the Corrosion Properties of Sn–1Cu–1Ni–xAg Lead Free Solders in 3.5% NaCl Solution

Protection of Metals and Physical Chemistry of Surfaces - Due to the directions and environmental legislations from RoHS (Restrictions of Hazardous Substances), WEEE (World Electrical and...     

Selectivity engineering in the nitration of chlorobenzene using eclectically engineered sulfated zirconia and carbon molecular sieve catalysts

Selective synthesis of the para‐nitro derivative from chlorobenzene by using nitric acid over an eclectically engineered sulfated zirconia carbon molecular sieve catalyst is reported. The p : o ratio in chlorobenzene nitration was found to be very high with eclectically engineered sulfated zirconia and carbon molecular sieve catalyst. This revised version was published online in July 2006 with corrections to the Cover Date.     

Multi-electrode microbial fuel cell (MEMFC): A close analysis towards large scale system architecture

Microbial fuel cells are capable of producing electricity through the treatment of wastewater, however, the low power density poses main hurdles towards their wide application. In present work, microbial fuel cell based on multiple anodes, acting as baffle is constructed for achieving higher performance which can be scaled up for real life application. It is investigated for continuous sixty two days using distillery wastewater (WW) in three batches under ambient condition. During first batch, the WW is maintained under stagnant condition inside the anode chamber where as in the rest of the two batches WW is recirculated in the chamber. A maximum power density 427 mW m⁻², is achieved under stagnant condition which is further enhanced to 597 mW m⁻² under recirculation mode. Recirculation of WW reduces the internal resistance arising from the mass transfer by 50%. Maximum COD removal and Coulombic efficiency obtained is 43% and 23%. Biofouling on the surface of the membrane facing anode chamber is observed.