Molecular mechanics calculations of tin-bis (triphenylphosphine oxide) complexes

The capability of molecular mechanics for modeling the wide distribution of bond angles and bond lengths characteristic of coordination complexes was investigatecl. This was the preliminary step for future modeling of solvent extraction. Several tin-phosphine oxide COrnI)le:){es were selected as the test groUl) for t.he d,esired range of geometry they eX!libi ted as \-vell as the ligands they cOD.tained r Wllich were c\f interest in connection with solvation. A variety of adjustments were made to Allinger's M:M2 force·-field ill order to inl.prove its performance in the treatment of these systems. A set of u,nique force constants was introduced for' those terms representing the metal ligand bond lengths, bond angles, and, torsion angles. These were significantly smaller than trad.itionallY used. with organic compounds. The ~1orse poteIlt.ial energ'Y function was incorporated for the M-X l')ond lE~ngths and the cosine harmonic potential erlerg-y function was invoked for the MOP bond angle. These functions were found to accomodate the wide distribution of observed values better than the traditional harmonic approximations~ Crystal packing influences on the MOP angle were explored thr"ollgh ttle inclusion of the isolated molecule withil1 a shell cc)ntaini11g tl1e nearest neigl1'bors duri.rlg energy rninimization experiments~ This was found to further improve the fit of the MOP angle.

Molecular mechanics calculations on some phosphine oxide metal complexes in aqueous and organic solvents

Molecular mechanics calculations were done on tetrahedral phosphine oxide zinc complexes in simulated water, benzene and hexane phases using the DREIDING II force field in the BIOGRAF molecular modeling program. The SUN workstation computer (SUN_ 4c, with SPARK station 1 processor) was used for the calculations. Experimental structural information used in the parameterization was obtained from the September 1989 version of the Cambridge Structural Database. 2 Steric and solvation energies were calculated for complexes of the type ZnCl2 (RlO)2' The calculations were done with and without inclusion of electrostatic interactions. More reliable simulation results were obtained without inclusion of charges. In the simulated gas phase, the steric energies increase regularly with number of carbons in the alkyl group, whereas they go through a maximum when solvent shells are included in the calculation. Simulated distribution ratios vary with chain length and type of chain branching and the complexes are found to be more favourable for extraction by benzene than by hexane, in accord with experimental data. Also, in line with what would be expected for a favorable extraction, calculations without electrostatics predict that the complexes are better solvated by the organic solvents than by water.

Draft Mechanics Resolution, ca. 1836

An unsigned, undated draft of a resolution by Mechanics in the Kingston, Ont. area responding to the availability of cheap convict labour. The resolution proposes to shift convict labour to the Marmora, Ont. iron fields.

A Continuum of Traversing Lines: Youth Political Participation in Gaia Online

This qualitative research project uses a Deleuzo-Guattarian theoretical framework to address the question: “How are the politically oriented social forums in Gaia Online experienced as a continuum of overlapping of lines, including molar lines, lines of flight, and molecular lines?” Although smooth lines of flight may occur in Gaia, there are always mechanisms that work to re-territorialize them as more striated molar operations. Conversely, while more striated molar lines may be evident in Gaia, there are also smooth lines of flight that attempt to deterritorialize them as smooth space. Founded in 2003, Gaia is a virtual community in which members use 3D avatars to socialize with others, create content, and play games. Deleuze and Guattari (1987) have defined space with three systems: on one end is state-oriented static space, on the other end is nomadic fluid space, and situated in the middle is molecular space which contains both smooth and striating elements. While state-oriented striated space is based on routines, rules, and specifications, nomadic smooth space is flexible, always changing, and full of possibility. Some of the smoother operations that are evident in Gaia include becoming other, decentred communications, desire as resistance, and lines of flight. Some of the more striated operations include social reproduction of gender norms/expectations, capitalist mechanisms, violence and intolerance linked to categories and binaries (racism/sexism/ageism), the regulation of desire, and the organisation of bodies.

Haswell's Engineers' and Mechanics' Pocket-Book

The book is bound in a leather case with a clasp in the front. Inside is printed "S.D. Woodruff, St. Catharines, C.W." in the front of the book and there is a label which says "Band, 74 De Vere Gardens, Toronto 20, Ontario". A full text version of this book is available at the following link: https://archive.org/details/haswellsengineer00hasw

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of September

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of September.

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for sundry work for the month of September

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for sundry work for the month of September.

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of October

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of October, Oct. 15, 1857.

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of October

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of October, Oct. 31, 1857.

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway on permanent way for sundry work for the month of October

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway on permanent way for sundry work for the month of October.

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of November 30

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of November 30, 1857.

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of December

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for repairs of track and sundry work for the month of December, Dec. 1857.

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for locomotive repairs and sundry work for the month of December

Pay roll voucher for foremen, mechanics and laborers of the Welland Railway for locomotive repairs and sundry work for the month of December, Dec. 31, 1857.