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You searched for +publisher:"University of Manchester" +contributor:("CARBONE, PAOLA P"). One record found.

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Degree: 2016, University of Manchester

There were three main driving forces behind this thesis: global concern over climate change mainly due to uncontrolled carbon dioxide (CO2) emissions, the excitement over the discovery of graphene and its versatile potential, and the potential to design three-dimensional (3D) or two-dimensional (2D) structures, in our case using unique triptycene molecule. We examined two polymeric materials for CO2 adsorption and suggested simple design of disordered carbons suitable for gas adsorption studies. The approach in each task was to examine structural and adsorption properties of materials using detailed atomistic modelling employing Monte Carlo and Molecular Dynamics techniques and where possible provide experimental measurements to validate the simulations.The thesis is presented as a collection of papers and the work can be divided into three independent projects. The aim of the first project is to utilize graphene as an additive in polymer composites in order to increase separation between the polymer chains increasing available surface area. The matrix used is a polymer of intrinsic microporosity (PIM-1), which possess large surface area and narrow nano-sized (>2nm) pore distribution attractive for gas separation membrane applications. Adding a filler can reduce aging of the polymer, and enhance permeability across the membrane, often to the expense of loosing selectivity. Therefore, we investigated the packing of PIM-1 chains in presence of discrete 2D graphene platelets and 3D graphene-derived structures and its effect on composite structure and adsorption properties. We found that additives do not alter structural polymer properties at the molecular level preserving the same adsorption capacity and affinity. Potential permeability increase would benefit from the retention of selectivity in the material.Building on design philosophy of materials with intrinsic microporosity we continued further investigation of 3D graphene-derived structures. The idea is that highly concave molecules or polymer chains pack inefficiently creating microporous materials with sufficient surface area for gas adsorption. 3D propeller-like structures were derived from graphene arms connected through the rigid triptycene and other types of cores. The resulting structures created a large amount of micropores and showed similar CO2/CH4 selectivity to activated carbons reported in the literature. It was shown that rigid triptycene core leads to more open structures. The model was also applied to model commercially available activated carbon to predict n- perfluorohexane adsorption. The fitting to experimental structural information proved to be challenging due to trial and error nature of the approach. Nevertheless, the simple packing procedure and diverse structure design have a great potential to serve as a virtual model for porous carbons that possess pore complexity and does not require any previous experimental data to be build on.The last project concerns CO2 adsorption and selectivity over CH4 and N2 in recently reported… Advisors/Committee Members: CARBONE, PAOLA P, Siperstein, Flor, Carbone, Paola.

Subjects/Keywords: PIM; graphene; adsorption; molecular simulations; carbon dioxide; triptycene; polymer of intrinsic microporosity; separation; gravimetric; membrane; gas; selectivity; microporosity; methane; nitrogen; three-dimensional; composite; monte carlo; molecular dynamics; surface area; PSD

…207! – 10 – ABSTRACT of thesis to be submitted to The University of Manchester by… …x29; and s/he has given The University of Manchester certain rights to use such Copyright… …Nobel Prize in 2010 to researches Andre Geim and Kostya Novoselov from the University of… …Manchester. They have separated the layer in free form and measured its – 28 – properties. This… 

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APA (6th Edition):

Gonciaruk, A. (2016). GRAPHENE AND TRIPTYCENE BASED POROUS MATERIALS FOR ADSORPTION APPLICATIONS. (Doctoral Dissertation). University of Manchester. Retrieved from

Chicago Manual of Style (16th Edition):

Gonciaruk, Aleksandra. “GRAPHENE AND TRIPTYCENE BASED POROUS MATERIALS FOR ADSORPTION APPLICATIONS.” 2016. Doctoral Dissertation, University of Manchester. Accessed June 16, 2019.

MLA Handbook (7th Edition):



Gonciaruk A. GRAPHENE AND TRIPTYCENE BASED POROUS MATERIALS FOR ADSORPTION APPLICATIONS. [Internet] [Doctoral dissertation]. University of Manchester; 2016. [cited 2019 Jun 16]. Available from:

Council of Science Editors:

Gonciaruk A. GRAPHENE AND TRIPTYCENE BASED POROUS MATERIALS FOR ADSORPTION APPLICATIONS. [Doctoral Dissertation]. University of Manchester; 2016. Available from: