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Development and Exploitation of Asphaltenic Structures and Properties using Crystallographic Structural Informatics and Molecular-Scale Modelling

PGR-P-651

Key facts

Type of research degree
PhD
Application deadline
Friday 29 May 2020
Project start date
Thursday 1 October 2020
Country eligibility
UK and EU
Funding
Competition funded
Source of funding
Research council
Supervisors
Professor Kevin Roberts
Additional supervisors
Dr Robert Hammond
Schools
School of Chemical and Process Engineering
<h2 class="heading hide-accessible">Summary</h2>

Basic hydrocarbon compounds including linear, branched and cyclic saturated and unsaturated aliphatic compounds, as well as polyaromatic compounds, are encountered in a range of industries, with their structural properties underpin the formulation and manufacture of a range of materials spanning e.g. pharmaceutical-, personal-, domestic- and energy-related products. Despite their obvious societal relevance, there is a surprising paucity of direct crystallographic information of these compounds. This, in turn, limits innovation opportunities for either the rational design of new compounds and formulations or, in cases when the formation of such compounds is undesired, of being able to mitigate and control the effects associated with their formation.

<h2 class="heading hide-accessible">Full description</h2>

<p>Part of the reason for this lack of crystallographic data lies in challenges associated with preparing good quality single crystals for structure solution. A further reason reflects upon the huge number of potential hydrocarbons that exist, e.g. polyaromatic asphaltene compounds found in petroleum deposits have been shown to exhibit over 20,000 distinct structures. Despite the above narrative, the CCDC&rsquo;s Cambridge Structural Database (CSD) is rich in structural data, containing many of the structures of direct interest to the hydrocarbon sector. This suggests the value of curating the asphaltenic structures in the CSD into a structural subset analogous to that recently developed for the pharmaceutical sector.&nbsp;<br /> <br /> Creation of the asphaltenic subset would build on existing experimental work to identify the key molecular features relevant to these compounds, allowing different classes of asphaltenic structures to be easily categorised. Having established the asphaltenic subset, analysis of different classes of structures would enable an understanding of the key intramolecular geometries and intermolecular interactions that underpin aggregation of these molecules.<br /> <br /> This informatics-based approach will then be complemented by modelling intermolecular (synthonic) interactions to provide both a statistical and energetic analysis of the interplay between structure, crystallisability, and properties. Building on this energetic approach will also enable the prediction of particle surface properties (aggomeratability, hydophobisity, hydrophilistitry, surface energy etc.) related to the formation of asphaltenic solids. Taking a holistic structural approach to the analysis of this class of molecules will provide a thorough understanding of the fundamental science that drives unwanted formation and aggregation of asphaltenic solids, thus potentially enabling the rational design of novel additive molecules which might have the ability to disrupt these processes.</p>

<h2 class="heading">How to apply</h2>

<p>Formal applications for research degree study should be made online through the&nbsp;<a href="https://eps.leeds.ac.uk/chemical-engineering-research-degrees/doc/apply">University&#39;s website</a>. Please state clearly in the research information section&nbsp;that the research degree you wish to be considered for is &ldquo;Development and Exploitation of Asphaltenic Structures and Properties using Crystallographic Structural Informatics and Molecular-Scale Modelling&rdquo; as well as&nbsp;<a href="https://eps.leeds.ac.uk/chemical-engineering/staff/228/professor-kevin-roberts">Professor Kevin Roberts</a> as your proposed supervisor.</p> <p>If English is not your first language, you must provide evidence that you meet the University&#39;s minimum English language requirements (below).</p> <p><em>We welcome applications from all suitably-qualified candidates, but UK black and minority ethnic (BME) researchers are currently under-represented in our Postgraduate Research community, and we would therefore particularly encourage applications from UK BME candidates. All scholarships will be awarded on the basis of merit.</em></p>

<h2 class="heading heading--sm">Entry requirements</h2>

Applicants to research degree programmes should normally have at least a first class or an upper second class British Bachelors Honours degree (or equivalent) in an appropriate discipline. The criteria for entry for some research degrees may be higher, for example, several faculties, also require a Masters degree. Applicants are advised to check with the relevant School prior to making an application. Applicants who are uncertain about the requirements for a particular research degree are advised to contact the School or Graduate School prior to making an application.

<h2 class="heading heading--sm">English language requirements</h2>

The minimum English language entry requirement for research postgraduate research study is an IELTS of 6.0 overall with at least 5.5 in each component (reading, writing, listening and speaking) or equivalent. The test must be dated within two years of the start date of the course in order to be valid.

<h2 class="heading">Funding on offer</h2>

<p>UK/EU &ndash;&nbsp;Engineering &amp; Physical Sciences Research Council Studentships paying academic fees of &pound;4,600 for Session 2020/21, together with a maintenance grant (currently &pound;15,285&nbsp;in Session 2020/21) paid at standard Research Council rates for 3.5 years. UK applicants will be eligible for a full award paying tuition fees and maintenance. European Union applicants will be eligible for an award paying tuition fees only, except in exceptional circumstances, or where residency has been established for more than 3 years prior to the start of the course.&nbsp;&nbsp;Funding is awarded on a competitive basis</p>

<h2 class="heading">Contact details</h2>

<p>For further information regarding the application procedure please contact Doctoral College Admissions<br /> e:&nbsp;<a href="mailto:phd@engineering.leeds.ac.uk">phd@engineering.leeds.ac.uk</a>, t: +44 (0)113 343 5057</p> <p>For further information regarding the application procedure please contact Doctoral College Admissions<br /> e:&nbsp;<a href="mailto:K.J.Roberts@leeds.ac.uk">K.J.Roberts@leeds.ac.uk</a>, t: +44 (0)113 343 2408</p>


<h3 class="heading heading--sm">Linked funding opportunities</h3>
<h3 class="heading heading--sm">Linked research areas</h3>