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shenzhou070银虫 (小有名气)
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伦敦玛丽皇后大学，生物化学学院，招收Phd
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伦敦玛丽皇后大学，生物化学学院，(Queen Mary University of London, School of Biological and Chemical Science), Dr Devis Di Tommaso 招收Phd（最好是申请留学基金委奖学金CSC的） 物理、化学，材料背景均可。语言要求参考学院网站和CSC标准（一般是雅思6.5）。 联系人：Dr Devis Di Tommaso (https://webspace.qmul.ac.uk/dditommaso) 如有细节咨询可以先给我发邮件（请注明小木虫虫友）：shenzhou070@hotmail.com PhD Studentship A Multilateral Investigation into Nucleation and Growth of Magnesite Queen Mary University of London (QMUL) is one the UK's leading research-focused higher education institutions where multidisciplinary research is carried out at the highest level. It is a member of the prestigious Russell group of top UK universities and ranked 98th in the world in the 2015/16 Times Higher Education World University Rankings. QMUL and China Scholarship Council (CSC) have created a scholarship programme to enable talented Chinese students to undertake a PhD programme at QMUL. The scholarships build on QMUL's existing relationship with China. QMUL has extensive research links with Chinese research institutions and Universities. The CSC Scholarships at QMUL are supported jointly by both QMUL and the CSC is open to all subject areas. QMUL has the highest number if CSC scholars of all UK universities. The group of Dr Devis Di Tommaso (https://webspace.qmul.ac.uk/dditommaso) Assistant Professor in Computational Chemistry at QMUL, develops and applies computer modelling techniques to solve a wide range of problems in Physical and Materials Chemistry: catalysis, (bio)composites, crystallisation & pharmaceutical-polymorphs and mineral-water interfaces. The group is particularly interested in modelling processes of crystal nucleation and growth. We have a potential PhD project for the development of methods to simulate the growth of magnesite (MgCO3). The formation of MgCO3 has aroused much interest due to its potential as a possible long-term carbon dioxide (CO2) storage host: The reaction of CO2 with Mg-rich silicate rocks in an aqueous medium to form anhydrous magnesium carbonate could in fact represent a thermodynamically favourable, safe, and readably auditable route to the carbon capture and storage of anthropogenically generated CO2. However, the carbonation of magnesium silicates is limited by the rate of precipitation of magnesite: conditions of elevated temperatures and pressures are necessary for the direct precipitation of magnesite and prevent the formation of the hydrated forms of Mg-carbonates. The PhD student on this project will develop theoretical methods, implement computer codes, and conduct simulations in order to obtain a molecular-level understanding of the processes controlling the growth of MgCO3 from solution: dehydration of magnesium ions; formation of MgCO3 aqueous complexes, clusters and nanophases; processes of water-exchange at the solid-liquid interface. The student will be trained in computational chemistry, including quantum chemistry, molecular dynamics, free energy methods, development and validation of forcefields. Transferable skills such as design of modular computer codes, and soft skills such as reporting of results orally and writing project planning and management will also be developed. The proposed project will be carried out in close collaboration with highly renowned experimental geoscientists in Grenoble (France), Granada (Spain) and Utrecht (Netherlands). Funding Notes Applications are invited from candidates of Chinese nationality holding or expecting to gain a degree in Chemistry, Physics or Materials Science, and an interest in computational research. Experience in computational modelling is desirable but not essential. Contact Dr. Di Tommaso by email (d.ditommaso@qmul.ac.uk) along with a CV.  References Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass G, Greaves N, Periodic vs. Molecular Cluster Approaches to Resolving Glass Structure and Properties: Anorthite a Case Study. Journal of Non- Crystalline Solids, 2016, DOI: 10.1016/j.jnoncrysol.2016.06.027. Tian KV, Chass GA, Di Tommaso D (2016) Simulations reveal the role of composition into atomic-level flexibility of bioactive glass ionomer cements. Physical Chemistry Chemical Physics, 18, 837-845 Di Tommaso D, Watson K (2014) Density functional theory study of the oligomerization of carboxylic acids. Journal of Physical Chemistry A 118, 11098–11113. Di Tommaso D, Ruiz-Agudo E, de Leeuw NH, Putnis A, Putnis CV (2014) Modelling the effects of salt solutions on the hydration of calcium ions, Phys. Chem. Chem. Phys., 16, 7772-7785. Di Tommaso D (2014) The molecular self-association of carboxylic acids in different solvation environments: Testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach. CrystEngComm 15, 6564-6577. Wolthers M, Di Tommaso D, Du Z, de Leeuw NH (2013) Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling. CrystEngComm 15, 5506- 5514. Wolthers M, Di Tommaso D, Du Z, de Leeuw NH (2012) Calcite surface reactivity: molecular dynamic simulations and macroscopic surface modelling of the structurally heterogeneous calcite-water interface. Physical Chemistry Chemical Physics 14, 15145-15157. Di Tommaso D, de Leeuw NH (2010) Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations. Physical Chemistry Chemical Physics 12, 894-901. Di Tommaso D, de Leeuw NH (2010) First principles simulations of the structural and dynamical properties of hydrated metal ions Me2+ and solvated metal carbonates (Me = Ca, Mg and Sr). Crystal Growth & Design 10, 4292- 4302. |
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