Phonon spectra and thermodynamic properties of rare gas solids based on empirical and semi-empirical (ab initio) two-body potentials : a comparative study /

We study the phonon dispersion, cohesive and thermal properties of raxe gas solids Ne, Ar, Kr, and Xe, using a variety of potentials obtained from different approaches; such as, fitting to crystal properties, purely ab initio calculations for molecules and dimers or ab initio calculations for solid crystalline phase, a combination of ab initio calculations and fitting to either gas phase data or sohd state properties. We explore whether potentials derived with a certain approaxih have any obvious benefit over the others in reproducing the solid state properties. In particular, we study phonon dispersion, isothermal ajid adiabatic bulk moduli, thermal expansion, and elastic (shear) constants as a function of temperatiue. Anharmonic effects on thermal expansion, specific heat, and bulk moduli have been studied using A^ perturbation theory in the high temperature limit using the neaxest-neighbor central force (nncf) model as developed by Shukla and MacDonald [4]. In our study, we find that potentials based on fitting to the crystal properties have some advantage, particularly for Kr and Xe, in terms of reproducing the thermodynamic properties over an extended range of temperatiures, but agreement with the phonon frequencies with the measured values is not guaranteed. For the lighter element Ne, the LJ potential which is based on fitting to the gas phase data produces best results for the thermodynamic properties; however, the Eggenberger potential for Ne, where the potential is based on combining ab initio quantum chemical calculations and molecular dynamics simulations, produces results that have better agreement with the measured dispersion, and elastic (shear) values. For At, the Morse-type potential, which is based on M0ller-Plesset perturbation theory to fourth order (MP4) ab initio calculations, yields the best results for the thermodynamic properties, elastic (shear) constants, and the phonon dispersion curves.

An application of cell-cluster theory to a rare gas crystal /|n[by] K. Westera. - 260 St. Catharines [Ont.] : Dept. of Physics, Brock University,

The Lennard-Jones Devonshire 1 (LJD) single particle theory for liquids is extended and applied to the anharmonic solid in a high temperature limit. The exact free energy for the crystal is expressed as a convergent series of terms involving larger and larger sets of contiguous particles called cell-clusters. The motions of all the particles within cell-clusters are correlated to each other and lead to non-trivial integrals of orders 3, 6, 9, ... 3N. For the first time the six dimensional integral has been calculated to high accuracy using a Lennard-Jones (6-12) pair interaction between nearest neighbours only for the f.c.c. lattice. The thermodynamic properties predicted by this model agree well with experimental results for solid Xenon.

Application of [Lambda] to the fourth perturbation theory in calculating the equation of state of rare gas solids and fcc metals

We have calculated the thermodynamic properties of monatomic fcc crystals from the high temperature limit of the Helmholtz free energy. This equation of state included the static and vibrational energy components. The latter contribution was calculated to order A4 of perturbation theory, for a range of crystal volumes, in which a nearest neighbour central force model was used. We have calculated the lattice constant, the coefficient of volume expansion, the specific heat at constant volume and at constant pressure, the adiabatic and the isothermal bulk modulus, and the Gruneisen parameter, for two of the rare gas solids, Xe and Kr, and for the fcc metals Cu, Ag, Au, Al, and Pb. The LennardJones and the Morse potential were each used to represent the atomic interactions for the rare gas solids, and only the Morse potential was used for the fcc metals. The thermodynamic properties obtained from the A4 equation of state with the Lennard-Jones potential, seem to be in reasonable agreement with experiment for temperatures up to about threequarters of the melting temperature. However, for the higher temperatures, the results are less than satisfactory. For Xe and Kr, the thermodynamic properties calculated from the A2 equation of state with the Morse potential, are qualitatively similar to the A 2 results obtained with the Lennard-Jones potential, however, the properties obtained from the A4 equation of state are in good agreement with experiment, since the contribution from the A4 terms seem to be small. The lattice contribution to the thermal properties of the fcc metals was calculated from the A4 equation of state, and these results produced a slight improvement over the properties calculated from the A2 equation of state. In order to compare the calculated specific heats and bulk moduli results with experiment~ the electronic contribution to thermal properties was taken into account~ by using the free electron model. We found that the results varied significantly with the value chosen for the number of free electrons per atom.

Modified statistical methods to calculate rare gas interaction potentials

New density functionals representing the exchange and correlation energies (per electron) are employed, based on the electron gas model, to calculate interaction potentials of noble gas systems X2 and XY, where X (and Y) are He,Ne,Ar and Kr, and of hydrogen atomrare gas systems H-X. The exchange energy density functional is that recommended by Handler and the correlation energy density functional is a rational function involving two parameters which were optimized to reproduce the correlation energy of He atom. Application of the two parameter function to other rare gas atoms shows that it is "universal"; i. e. ,accurate for the systems considered. The potentials obtained in this work compare well with recent experimental results and are a significant improvement over those from competing statistical modelS.

Molecular dynamics calculation of mean square displacement in alkali metals and rare gas solids and comparison with lattice dynamics

Molec ul ar dynamics calculations of the mean sq ua re displacement have been carried out for the alkali metals Na, K and Cs and for an fcc nearest neighbour Lennard-Jones model applicable to rare gas solids. The computations for the alkalis were done for several temperatures for temperature vol ume a swell as for the the ze r 0 pressure ze ro zero pressure volume corresponding to each temperature. In the fcc case, results were obtained for a wide range of both the temperature and density. Lattice dynamics calculations of the harmonic and the lowe s t order anharmonic (cubic and quartic) contributions to the mean square displacement were performed for the same potential models as in the molecular dynamics calculations. The Brillouin zone sums arising in the harmonic and the quartic terms were computed for very large numbers of points in q-space, and were extrapolated to obtain results ful converged with respect to the number of points in the Brillouin zone.An excellent agreement between the lattice dynamics results was observed molecular dynamics and in the case of all the alkali metals, e~ept for the zero pressure case of CSt where the difference is about 15 % near the melting temperature. It was concluded that for the alkalis, the lowest order perturbation theory works well even at temperat ures close to the melting temperat ure. For the fcc nearest neighbour model it was found that the number of particles (256) used for the molecular dynamics calculations, produces a result which is somewhere between 10 and 20 % smaller than the value converged with respect to the number of particles. However, the general temperature dependence of the mean square displacement is the same in molecular dynamics and lattice dynamics for all temperatures at the highest densities examined, while at higher volumes and high temperatures the results diverge. This indicates the importance of the higher order (eg. ~* ) perturbation theory contributions in these cases.

Gwladys Cunningham fonds, 1933-1934, 1940, 1942-1968, n.d.

Gwladys Cunningham was the Secretary-Treasurer of the Lincoln N.D.P. Ladies Group as well as involved in the CCF [Co-operative Commonwealth Federation] branch in Thorold. Additional Cunningham family members may also have been involved in the activities of the Thorold Branch. The Thorold branch of the Ontario division of The Co-operative Commonwealth Federation held its first meeting on June 15, 1933 at the home of Mark Kriluck. The branch became an official unit of the CCF when it was granted a charter in August of that same year. Officers elected at the annual meeting in October were W.G. Campbell, President, Jane Griffiths, Vice-President, James Logan Secretary and Mark Kriluck Treasurer. In 1960 the CCF voted to officially change their name to The New Democratic Party. The branch later became known as the Lincoln and Welland Riding Association of The New Democratic Party. Rare publications directly related to the CCF and the NDP remain with the fonds. Some publications were removed and placed in the general stack collection. See below for a list of books that were removed from the fonds and placed in the general collection.

Books on the border land : a Mennonite woman's memoir of reading and remembering the sacred

This arts-based thesis, written from my perspective as a Manitoba Mennonite woman and English Language Arts educator, is a memoir of books and reading. As a voracious reader, I am dismayed by the general perception of literacy in public schools as being a set of measureable tasks, and I have found that reading, in particular, has become divorced from its traditional link to life-giving and sacred things. In this thesis, I used life writing to share some of my reading history to illustrate, in part, the degree to which books may enrich our lives by helping us understand the past, present, and future - but only if we allow them to do so.

Minute Books and Tyler’s Register of Plantagenet Preceptory No.8 Knights Templar

The Sovereign Great Priority of Canada is a national Masonic organization which consists of seventy-six preceptories that are organized within fifteen districts. The no.8 Plantagenet, St. Catharines is listed under the Hamilton District .The warrant (document issued to authorize formation of a lodge) was issued to this preceptory on November 14th, 1866. This preceptory is still active and meets on the first Monday of every month excepting June, July, August and September. with information from the website Sovereign Great Priory of Canada Meaning of the Tyler/Tiler’s Register: Historically speaking, medieval craft guilds guarded their trade secrets. They placed a guard outside their doors. This person would generally be a junior apprentice who was not entitled to attend trade discussions. The Masons continued this use of doorkeepers. In 1723 in The First Book of Constitutions Dr. James Anderson mentioned “another brother to look after the door, but shall not be a member of it” and in regulation XXVI charged the use of “doorkeepers”. In the minutes of June 8, 1732 this person’s specific title was referred to as “the Tyler”. The word “tyler” appeared in print in new regulation XXVI of the 1738 Second Book of Constitutions. The Masonic ritual of today calls him “a brother without the door”. The Tyler is usually a Past Master who is very knowledgeable in Masonic law and customs. He does not need to be a member of the lodge. He greets brethren and assures that they are “duly qualified”. He gives the first impression of the lodge and insures that visitors and members sign the Tyler’s Register. with information from www.masonicsites.org

Between the panels: How anti-Black racism has recycled myths of the Black body in comic books

Anti-Black racism continues to be a widespread problem, and as such deserves investigation and elimination. As Jackson (2006) says; “There is a hyperawareness…of the negative inscriptions associated with the Black masculine body as criminal, angry and incapacitated.” (2) To continue the study of the changing face of racism, the researcher must be well equipped with a contemporary methodology which is adaptable and exploratory. Due to the malleability of racism, research into its elimination must make inroads to areas that have heretofore been neglected and overlooked by traditional academic study. This project achieves a unique perspective by undertaking a theoretical exploration of racist stereotypes and motifs in the world of mass produced superhero comic books, a genre of comics which has neither yet been thoroughly investigated for the use of racist stereotypes nor been the focus of anti-racist scholarship.

Beyond the Books: Understanding Connections Between Teachers and Pupils From the Perspective of the Student

Using a narrative inquiry approach from the perspective of the researcher’s own experiences, this paper explores the connections that developed with several teachers that facilitated and impacted his own academic and cognitive, affective, and behavioural personal development. Viewed through the analytical lens of Erikson’s theory of psychosocial development, this narrative investigates the potential effectiveness of this model in understanding the lasting and life- altering changes that may be experienced by a student through his or her interactions with memorable teachers. Last, in educational environments today, character and value based curricula are experiencing a resurgence in popularity due to their theoretical applicability for helping students to optimally develop academically, socially, and culturally. With this in mind, a student-based perspective of memorable student–teacher connections may provide a framework for developing more effective means of effectively implementing a character development curriculum.

Mobile Books: Effect of Engagement on Students’ Motivation and Cognitive Strategy Use

This mixed methods research explores the role of reading engagement in 30 grade 1 students’ motivation to read mobile electronic storybooks (eBooks) and cognitive strategies used during eBook reading. Data collection comprised motivation and parent questionnaires, behavioural observation checklists, cognitive strategies rubric, and teacher interviews. Students’ emotional engagement with and enjoyment of mobile eBooks corresponded to 4 motivational aspects of intrinsic motivation: curiosity, control, choice, and challenge. Post-intervention results indicated that most student participants enjoyed answering eBook comprehension questions and preferred eBooks to print books; by the end of the study, all had access to a mobile device at home. A majority of participants were actively engaged during mobile eBook reading sessions and persisted in answering embedded eBook comprehension questions, which together reflected students’ behavioural engagement and time-on-task during mobile reading. Students’ off-task behaviours related to iPads’ accessibility features and inherent reader-friendliness. All participants successfully answered evaluative questions requiring them to activate prior knowledge, and experienced higher levels of difficulty with making personal connections. The study highlights the importance of making school-based literacy practices relevant to students’ outside worlds, and discusses implications for teacher educators, administrators, curriculum developers, and eBook and other digital developers concerning the need for greater collaboration in order to more closely align technology resources with national curriculum expectations.

Letter to S.D. Woodruff from George H. Gillespie who says that Mackenzie has left many books and papers in the office

Letter to S.D. Woodruff from George H. Gillespie who says that Mackenzie has left many books and papers in the office. Mr. Gillespie makes inquiries about the purchase and license of Long Point. The letterhead on this document is “Gillespie and Powis, Commission Merchants, Brokers and Co., Hamilton, Ont.” (3 pages, handwritten), Apr. 30, 1878.

Receipt from M.Y. Keating, Books, Stationary and Newspapers, St. Catharines for books

Receipt from M.Y. Keating, Books, Stationary and Newspapers, St. Catharines for books, Dec. 23, 1887.