Carbone, Paola - University of Manchester - School of Chemical Engineering and Analytical Science

个人简介

Paola obtained her PhD in Material Science from "Universita' Bicocca" in Milan in 2004 with a thesis on the prediction and interpretation of 13C NMR spectra of copolymers using a combination of quantum chemical calculations and conformational analysis (RIS theory). In 2004 she moved to the University of Bologna where she was involved in a new research line in the framework of an EU project for the hydrogen storage in dedrimeric materials. In 2006 Paola was awarded a fellowship from the Humboldt Foundation and joined the group of Prof. Mueller-Plathe in Darmstadt. There she extended her experties toward the multiscale simulations of macromolecules. In 2008 she was awarded a RCUK fellowship and joined the School of Chemical Engineering and Analytical Science in the University of Manchester where since 2014 she is a Senior Lecturer.

研究领域

My research interests are centered on the simulation of macromolecules, including: Multiscale modelling of dendrimeric and amphiphilic macromolecules. We combine atomistic and coarse-grained simulations in order to study dendrimers, polymers and amphiphilic macromolecules in bulk and at interfaces. Equilibrium and non-equilibrium properties of polymeric materials. The understanding and prediction of the properties of polymeric materials at different length-scales is still a big computational challenge. A way to approach the problem is to combine different simulation methods (quantum chemical calculations, RIS theory, atomistic and coarse-grained simulations) in order to capture the hierarchical behaviour of such materials. Coarse-grained models and dynamics. Which degrees of freedom should be explicitly taken into account to match the correct dynamics in a coarse-grained model is far to be well understood. Hydrogen bonds, when present, are one of most important non-bonded interactions responsible of many structural and dynamical properties. Our main focus is to find a way to include properly these interactions in a coarse-grained force field. Phase transitions in polymers. Polymers undertake several phase transitions during cooling or heating processes. Which molecular mechanism determines it is one of our new recent research interests.

近期论文

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Williams, C., Dix, J., Troisi, A., & Carbone, P. (2017). Effective Polarization in Pair-Wise Potentials at the Graphene-Electrolyte Interface. Journal of Physical Chemistry Letters. DOI: 10.1021/acs.jpclett.6b02783. Publication link: 6d6b44ef-145d-42f8-a477-3afa4da8e179 Di Pasquale, N., & Carbone, P. (2017). Local and global dynamics of multi-resolved polymer chains: Effects of the interactions atoms-beads on the dynamic of the chains. The Journal of Chemical Physics. . Publication link: 797214f6-8ad9-450a-98bd-04cd9e2e336f Taddese, T., & Carbone, P. (2017). Effect of Chain Length on the Partition Properties of Poly(ethylene oxide): Comparison between MARTINI Coarse-Grained and Atomistic Models. The Journal of Physical Chemistry Part B. DOI: 10.1021/acs.jpcb.6b10858. Publication link: f9279c0d-c7cd-4689-9bdf-273eeef354b5 Abraham, J., Kalangi, V. S., Williams, C., Kalon, G., Su, Y., Cherian, C., ... Raveendran Nair, R. (2017). Tuneable Sieving of Ions Using Graphene Oxide Membranes. Nature Nanotechnology. . Publication link: fc17f6cb-d9cd-4b84-b5ab-ef2dc81cce9c Choudhury, C. K., Carbone, P., & Roy, S. (2016). Scalability of Coarse-Grained Potentials Generated from Iterative Boltzmann Inversion for Polymers: Case Study on Polycarbonates. Macromolecular Theory and Simulations, 25(3), 274-286. DOI: 10.1002/mats.201500079. Publication link: 15fe1ec9-7617-4fdc-a63b-09826dec7473 Zaki, A. M., Troisi, A., & Carbone, P. (2016). Unexpected Like-Charge Self-Assembly of a Biguanide-based Antimicrobial Polyelectrolyte. Journal of Physical Chemistry Letters, 7, 3730 ? 3735. DOI: 10.1021/acs.jpclett.6b01631. Publication link: b42b8e57-5116-44b3-931e-1d1b950945eb K. S. Vasu, Prestat, E., Abraham, J., Dix, J., Kashtiban, R. J., Beheshtian, J., ... Raveendran Nair, R. (2016). Van der Waals pressure and its effect on trapped interlayer molecules. Nature communications, 7, [12168]. DOI: 10.1038/ncomms12168. Publication link: b1dfb2a3-15a5-4dee-9149-fac525959952 Williams, C., & Carbone, P. (2016). Selective Removal of Technetium from Water using Graphene Oxide Membranes. Environmental Science and Technology, 50(7), 3875-81. DOI: 10.1021/acs.est.5b06032. Publication link: f5d2cc67-422e-4ee6-9b3f-a71fa4a6ff88 Taddese, T., Cheung, D. L., & Carbone, P. (2015). Scaling Behavior of Polymers at Liquid/Liquid Interfaces. ACS Macro Letters, 4(10), 1089-1093. DOI: 10.1021/acsmacrolett.5b00462. Publication link: 91fa1b7c-32d6-4609-be8d-0338756e57ef Gowers, R. J., & Carbone, P. (2015). A multiscale approach to model hydrogen bonding: The case of polyamide. Journal of Chemical Physics, 142(22). DOI: 10.1063/1.4922445. Publication link: 41064655-5da2-410e-8003-cea95bd052f7 Williams, C. D., & Carbone, P. (2015). A classical force field for tetrahedral oxyanions developed using hydration properties: The examples of pertechnetate (TcO4-) and sulfate (SO42-). Journal of Chemical Physics, 143(17). DOI: 10.1063/1.4934964. Publication link: 3c252254-17fe-4928-8c09-8bc53f324238 Akinshina, A., Walker, M., Wilson, M. R., Tiddy, G. J. T., Masters, A. J., & Carbone, P. (2015). Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution. Soft Matter, 11(4), 680-691. DOI: 10.1039/C4SM02275K. Publication link: 31787408-3e6a-482f-b3d7-10286fa3e491 Carbone, P., Taddese, T., & Cheung, D. L. (2015). Thermodynamics of linear and star polymers at fluid interfaces. Soft Matter, 11(1), 81-93. DOI: 10.1039/C4SM02102A. Publication link: c7109ab3-7d46-4dd9-9483-4654fef10017