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The use of ab initio Density Functional Theory (DFT) to calculate key Nuclear Magnetic Resonance (NMR) parameters has been shown to be very successful in a variety of cases. These calculations allow one to extract meaningful data from NMR measurements by providing a foundation for spectral peak assignment. However, first principle calculations for disordered systems, typically based on a single realisation of the disorder, are inadequate if the NMR parameters depend sensitively on the location of the disordered species. In this thesis, a number of different approaches for characterising disorder in solids are presented. The aim of which is to overcome current challenges regarding the computational cost of conventional supercell approaches that make it difficult to perform a direct study of the complete configurational ensemble for any supercell with a sufficient simulation cell. A case study is presented for the Ge-based apatite La7.5Ca2.5Ge6O25.75 that shows that the number of configurations one needs to consider can be vastly reduced by exploiting the symmetry of the system over a wholly enumerative approach, although exhaustive statistical averaging of the atomic positions required to reproduce the atomic resolution afforded by the solid-state NMR (ssNMR) measurement makes this problem intractable via this methodology. The sodium potassium niobate system (NaxK1-xNbO3) is studied across a series of compositions between the ordered KNbO3 and NaNbO3 end-members. This novel material exhibits purely atomic position / permutation disorder that is reflected in initial 23Na and 93Nb MAS NMR studies, but the true explanation of the disorder described by this data is not well understood. The Special Quasi-random Structure (SQS) approach to studying this disorder is presented as a computationally cheaper alternative to the supercell approach. It is noted that further studies are required to assess whether this is an adequate description of the NaxK1-xNbO3 system due the complications of modelling the complex tilting patterns exhibited by these structures. A combined ssNMR and GIPAW-DFT approach is reported to resolve the complex disorder within the vaterite polymorph of calcium carbonate. The computational data for the various structural candidates in the literature is utilised to simulate the highly sensitive DOR data, thereby elevating the predictive capability of this complementary approach to substantiate the stacking model of vaterite that views the material as a dynamic system under ambient conditions.

In Scotland, the current Science curriculum reform under a Curriculum for Excellence (CfE) has reoriented the aims of Scottish Science education, with its primary aim being to enable young people to develop as scientifically literate citizens, able to hold and defend informed views on social, moral, ethical, economic and environmental issues related to science, with a secondary aim of preparing young people for further, more specialised learning in Science (Scottish Executive Education Department, 2006). However, these reforms give little practical guidance as to how Science teachers should develop scientific literacy. Research suggests that increased use of discussion of controversial socio-scientific issues can be useful in the development of scientific literacy. However, it also suggests that Science teachers feel uncomfortable handling such discussion and tend to shy away from it (Bryce & Gray, 2004), and when they do engage in it, it is often short in duration, of poor quality and teacher-dominated (Osborne, Duschl, & Fairbrother, 2002). This study presents a rich picture of how one secondary school Science department implemented increased use of discussion of controversial socio-scientific issues into practice using cooperative learning. This study shows that Science teachers hold equally complex conceptual models of discussion when compared with Humanities teachers, but that their focus lies towards the development of social, communication and listening skills whereas Humanities teachers' focus lies towards the development of reasoning skills, for the exposure of multiple perspectives. The use of cooperative learning during socio-scientific discussion helped shift the classroom discourse away from an autocratic, teacher-dominated recitation-style towards an open-ended, pupil-centred discussion. Some issues arose over the development of teaching materials, increased planning and preparation time for individual teachers and technical problems relating to internet access and website availability. In terms of developing scientific literacy, this study indicates that at present, 13/14 year old pupils have difficulties with literacy and numeracy tasks which are vitally linked to the development of scientific literacy.

A mini-economy is an ongoing classroom project in which elementary school students apply for jobs, receive simulated income, go shopping at the classroom store, and ultimately create their own businesses. This study uses design-based research methodology to find out what classroom practices emerge when the College, Career, and Civic Life Framework for Social Studies State Standards (C3 Framework) (National Council for the Social Studies, 2013) is used by elementary teachers as the basis for instruction in the context of a classroom mini-economy, and how analysis of those practices can be used to improve instructional design. Design-based research seeks to simultaneously create and analyze teaching materials, with the purpose of improving both the materials themselves and the research literature on which the materials are based. In this case, the goal of the teaching materials was to improve the authenticity and rigor of the teacher-participants' classroom mini-economies. Therefore, the study draws upon research literature in Authentic Intellectual Work, as well as inquiry teaching in social studies, particularly in economic education. Authentic Intellectual Work (AIW) is a way to think about curriculum, instruction, and assessment. It seeks "to identify some kinds of intellectual work as more complex and socially or personally meaningful than others" (King, Newmann, & Carmichael, 2009). It consists of construction of knowledge, disciplined inquiry, and value beyond school (Scheurman & Newmann, 1998). Inquiry teaching in social studies has taken many forms, most currently in the C3 Framework, which was the approach used in this study. The C3 Framework conceptualizes inquiry as "the disciplinary concepts and practices that support students as they develop the capacity to know, analyze, explain, and argue about interdisciplinary challenges in our social world" (National Council for the Social Studies, 2013, p. 6). Classroom mini-economies in particular fall within the realm of the social science of economics, so the study pays special attention to the literature on K-12 economic education. The study reveals ways in which teachers were able to use the C3 Framework to build authenticity in the mini-economy, though it also reveals that teachers were willing to dilute the quality of the inquiry process when it fit with their larger goals. The findings suggest that inquiry as conceived in the C3 Framework can be used as a powerful tool for equipping students for an increasingly complex social world. However, the inquiry process is at its best when lesson materials that use it are carefully designed to meet teachers' desires to provide interdisciplinary and real-world experiences for their students. [The dissertation citations contained here are published with the permission of ProQuest LLC. Further reproduction is prohibited without permission. Copies of dissertations may be obtained by Telephone (800) 1-800-521-0600. Web page: http://www.proquest.com/en-US/products/dissertations/individuals.shtml.]