Research output per year
Research output per year
- 1 - 50 out of 95 results
Search results
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2025
CO2 Adsorption in Natural Deep Eutectic Solvents: Insights from Quantum Mechanics and Molecular Dynamics
Zhu, C., Wood, H., Carbone, P., D'Agostino, C. & de Visser, S. P., 6 Jan 2025, (E-pub ahead of print) In: Physical Chemistry Chemical Physics.Research output: Contribution to journal › Article › peer-review
Open Access -
2024
Determination of the tortuosity of a Li-ion battery separator
Sun, W., Li, Q. M., Xiao, P. & Carbone, P., 10 Sept 2024, In: Journal of Energy Storage. 97, Part B, 10 p., 112940.Research output: Contribution to journal › Article › peer-review
Open Access -
Electrowetting of Carbon‐based Materials for Advanced Electrochemical Technologies
Papaderakis, A., Leketas, M., Wei, Z., Hwang, I., Carbone, P., Juel, A. & Dryfe, R., 17 May 2024, In: ChemElectroChem. 11, 10, e202400143.Research output: Contribution to journal › Article › peer-review
Open Access -
Framework for a High-Throughput Screening Method to Assess Polymer/Plasticizer Miscibility: The Case of Hydrocarbons in Polyolefins
Smith, L., Karimi-Varzaneh, H. A., Finger, S., Giunta, G., Troisi, A. & Carbone, P., 28 May 2024, In: Macromolecules. 57, 10, p. 4637-4647 11 p.Research output: Contribution to journal › Article › peer-review
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Relation between Double Layer Structure, Capacitance, and Surface Tension in Electrowetting of Graphene and Aqueous Electrolytes
Wei, Z., Elliott, J., Papaderakis, A., Dryfe, R. & Carbone, P., 10 Jan 2024, In: Journal of the American Chemical Society. 146, 1, p. 760-772 13 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Relationship between Capillary Wettability, Mass, and Momentum Transfer in Nanoconfined Water: The Case of Water in Nanoslits of Graphite and Hexagonal Boron Nitride
Smith, L., Wei, Z., Williams, C. D., Chiricotto, M., Pereira da Fonte, C. & Carbone, P., 8 Oct 2024, (E-pub ahead of print) In: ACS applied materials & interfaces. 16, 41, p. 56316-24 9 p.Research output: Contribution to journal › Article › peer-review
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Stability and Structure of the Aqueous LiTFSI-LiCl Interface
Wood, H., Burnett, H. M., Dryfe, R. & Carbone, P., 19 Apr 2024, (E-pub ahead of print) In: Faraday Discussions.Research output: Contribution to journal › Article › peer-review
Open Access -
2023
Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer
Pasquale, N. D., Finney, A. R., Elliott, J. D., Carbone, P. & Salvalaglio, M., 7 Apr 2023, In: The Journal of chemical physics.Research output: Contribution to journal › Article › peer-review
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Decoding the Interplay between Topology and Surface Charge in Graphene Oxide Membranes During Humidity Induced Swelling
Shaharudin, M. R. B., Williams, C. D., Achari, A., Nair, R. R. & Carbone, P., 14 Nov 2023, In: ACS Nano.Research output: Contribution to journal › Article › peer-review
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Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations
Elliott, J. D., Chiricotto, M., Troisi, A. & Carbone, P., Apr 2023, In: Carbon.Research output: Contribution to journal › Article › peer-review
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Effect of a compressed separator on the electrochemical performance of Li-ion battery
Sun, W., Li, Q. M., Xiao, P. & Carbone, P., 15 Apr 2023, In: Journal of Power Sources. 563, 232835.Research output: Contribution to journal › Article › peer-review
Open Access -
Heterogenised catalysts for the H-transfer reduction reaction of aldehydes: Influence of solvent and solvation effects on reaction performances
Muhammad, A., Zhu, C., Yu, X., Di Carmine, G., Wood, H., Carbone, P., De Visser, S., Hardacre, C. & D'Agostino, C., 28 Aug 2023, In: Physical Chemistry Chemical Physics. 25, 32, p. 21416-21427Research output: Contribution to journal › Article › peer-review
Open Access20 Downloads (Pure) -
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model
Landi, A., Reisjalali, M., Elliott, J. D., Matta, M., Carbone, P. & Troisi, A., 2023, In: Journal of Materials Chemistry C.Research output: Contribution to journal › Article › peer-review
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Understanding the balance between additives’ miscibility and plasticisation effect in polymer composites: a computational study
Giunta, G., Smith, L., Bartha, K., Karimi-Varzaneh, H. A. & Carbone, P., 2023, In: Soft Matter.Research output: Contribution to journal › Article › peer-review
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2022
Adsorption of amphiphilic grafted polymers as polymer corrosion inhibitors: insights from mesoscopic simulations
Díaz, J., Soltau, M., Lísal, M., Carbone, P. & Pagonabarraga, I., 2022, In: Physical Chemistry Chemical Physics.Research output: Contribution to journal › Article › peer-review
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A Molecular Simulation Study into the Stability of Hydrated Graphene Nanochannels used in Nanofluidics Devices
Williams, C., Wei, Z., Shaharudin, M. R. B. & Carbone, P., 5 Feb 2022, (Accepted/In press) In: Nanoscale.Research output: Contribution to journal › Article › peer-review
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Dealloying layered PdBi2 nanoflakes to palladium hydride leads to enhanced electrocatalytic N2 reduction
Antonatos, N., Elliott, J. D., Mazánek, V., Marvan, P., Carbone, P., Geng, W., Jing, Y. & Sofer, Z., 2022, In: Journal of Materials Chemistry A.Research output: Contribution to journal › Article › peer-review
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Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors
Reisjalali, M., Manurung, R., Carbone, P. & Troisi, A., 2022, In: Molecular Systems Design & Engineering.Research output: Contribution to journal › Article › peer-review
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The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory
Elliott, J. D., Papaderakis, A., Dryfe, R. & Carbone, P., 7 Nov 2022, In: Journal of Materials Chemistry C. 41, 10, p. 15225-15262 38 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Wettability of graphite under 2D confinement
Wei, Z., Chiricotto, M., Elliott, J., Martelli, F. & Carbone, P. (Corresponding), 2022, In: Carbon. 198, 132-141Research output: Contribution to journal › Article › peer-review
Open Access -
2021
Comparison of equilibrium techniques for the viscosity calculation from DPD simulations
Panoukidou, M., Wand, C. R. & Carbone, P., 28 Sept 2021, In: Soft Matter. 17, 36, p. 8343-8353 11 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural Networks
Pasquale, N. D., Elliott, J. D., Hadjidoukas, P. & Carbone, P., 13 Jul 2021, In: Journal of Chemical Theory and Computation.Research output: Contribution to journal › Article › peer-review
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High-throughput molecular simulations reveal the origin of ion free energy barriers in graphene oxide membranes
Williams, C. D., Siperstein, F. R. & Carbone, P., 28 Aug 2021, In: Nanoscale. 13, 32, p. 13693-13702 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile91 Downloads (Pure) -
Mechanical hydrolysis imparts self-destruction of water molecules under steric confinement
Hosseini, E., Zakertabrizi, M., Korayem, A. H., Carbone, P., Esfandiar, A. & Shahsavari, R., 2021, In: Physical Chemistry Chemical Physics.Research output: Contribution to journal › Article › peer-review
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Multiscale modelling of heterogeneous fillers in polymer composites: the case of polyisoprene and carbon black
Giunta, G., Chiricotto, M., Jackson, I., Karimi-Varzaneh, H. A. & Carbone, P., 12 May 2021, In: Journal of Physics: Condensed Matter.Research output: Contribution to journal › Article › peer-review
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Role of Long-Range Electrostatic Interactions and Local Topology of the Hydrogen Bond Network in the Wettability of Fully and Partially Wetted Single and Multilayer Graphene
Chiricotto, M., Martelli, F., Giunta, G. & Carbone, P., 25 Mar 2021, In: The Journal of Physical Chemistry C.Research output: Contribution to journal › Article › peer-review
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2020
A different approach to dual-scale models
Gowers, R. J., Carbone, P. & Di Pasquale, N., 1 Jul 2020, In: Journal of Computational Physics. 413, p. 109465Research output: Contribution to journal › Article › peer-review
Open AccessFile194 Downloads (Pure) -
A QM/MD Coupling Method to Model the Ion-Induced Polarization of Graphene
Elliott, J. D., Troisi, A. & Carbone, P., 11 Aug 2020, In: Journal of Chemical Theory and Computation. 16, 8, p. 5253-5263Research output: Contribution to journal › Article › peer-review
Open AccessFile124 Downloads (Pure) -
Effects of Graphite and Plasticizers on the Structure of Highly Entangled Polyisoprene Melts
Giunta, G., Svaneborg, C., Karimi-varzaneh, H. A. & Carbone, P., 2020, In: ACS Applied Polymer Materials.Research output: Contribution to journal › Article › peer-review
Open AccessFile44 Downloads (Pure) -
Insights into the Polyhexamethylene Biguanide (PHMB) Mechanism of Action on Bacterial Membrane and DNA: A Molecular Dynamics Study
Sowlati-Hashjin, S., Carbone, P. & Karttunen, M., 4 Jun 2020, In: The Journal of Physical Chemistry B. 124, 22, p. 4487–4497 11 p.Research output: Contribution to journal › Article › peer-review
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MARTINI coarse‐grained model for poly‐ε‐caprolactone in acetone‐water mixtures
Lavino, A. D., Carbone, P. & Marchisio, D., Sept 2020, In: The Canadian Journal of Chemical Engineering. 98, 9, p. 1868-1879 12 p.Research output: Contribution to journal › Article › peer-review
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Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering
Horsch, M. T., Niethammer, C., Boccardo, G., Carbone, P., Chiacchiera, S., Chiricotto, M., Elliott, J. D., Lobaskin, V., Neumann, P., Schiffels, P., Seaton, M. A., Todorov, I. T., Vrabec, J. & Cavalcanti, W. L., 12 Mar 2020, In: Journal of Chemical & Engineering Data. 65, 3, p. 1313–1329 17 p.Research output: Contribution to journal › Article › peer-review
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The relationship between wormlike micelle scission free energy and micellar composition: The case of Sodium Laurylethersulphate and Cocamidopropyl Betaine
Wand, C., Carbone, P., Panoukidou, M., Del Regno, A. & Anderson, R., 28 Sept 2020, (E-pub ahead of print) In: Langmuir.Research output: Contribution to journal › Article › peer-review
Open AccessFile486 Downloads (Pure) -
2019
Amphiphilic copolymers change the nature of the ordered-to-disordered phase transition of lipid membranes from discontinuous to continuous
Zaki, A. M. & Carbone, P., 2019, In: Physical Chemistry Chemical Physics. 21, 25, p. 13746-13757Research output: Contribution to journal › Article › peer-review
Open AccessFile160 Downloads (Pure) -
An experimental rheological phase diagram of a tri-block co-polymer in water validated against dissipative particle dynamics simulations
Pasquino, R., Droghetti, H., Carbone, P., Mirzaagha, S., Grizzuti, N. & Marchisio, D., 14 Feb 2019, In: Soft Matter. 15, 6, p. 1396-1404 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile87 Downloads (Pure) -
Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulations
Chiricotto, M., Giunta, G., Karimi-varzaneh, H. A. & Carbone, P., 11 Dec 2019, (E-pub ahead of print) In: Soft Materials. p. 1-10Research output: Contribution to journal › Article › peer-review
Open AccessFile119 Downloads (Pure) -
Constructing the phase diagram of sodium laurylethoxysulfate using dissipative particle dynamics
Panoukidou, M., Wand, C. R., Del Regno, A., Anderson, R. L. & Carbone, P., 1 Dec 2019, In: Journal of Colloid and Interface Science. 557, p. 34-44Research output: Contribution to journal › Article › peer-review
Open AccessFile272 Downloads (Pure) -
Cross-over in the dynamics of polymer confined between two liquids of different viscosity
Giunta, G. & Carbone, P., 2019, In: Interface Focus. 9, 3, 20180074.Research output: Contribution to journal › Article › peer-review
Open Access -
In Silico Design and Characterization of Graphene Oxide Membranes with Variable Water Content and Flake Oxygen Content
Williams, C. D., Carbone, P. & Siperstein, F. R., 26 Mar 2019, In: ACS Nano. 13, 3, p. 2995-3004 10 p.Research output: Contribution to journal › Article › peer-review
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2018
Computational Characterisation of Dried and Hydrated Graphene Oxide Membranes
Williams, C. D., Carbone, P. & Siperstein, F., 2018, In: Nanoscale. 10, p. 1946-1956Research output: Contribution to journal › Article › peer-review
Open AccessFile81 Downloads (Pure) -
Design Rules for Graphene and Carbon-Nanotube Solvents and Dispersants
Hardy, A., Dix, J., Williams, C. D., Siperstein, F., Carbone, P. & Bock, H., 23 Jan 2018, In: ACS Nano. 12, 2, p. 1043-1049 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile371 Downloads (Pure) -
Dissipative particle dynamics simulations of tri-block co-polymer and water: Phase diagram validation and microstructure identification
Droghetti, H., Pagonabarraga, I., Carbone, P., Asinari, P. & Marchisio, D., 14 Nov 2018, In: Journal of Chemical Physics. 149, 18, 184903.Research output: Contribution to journal › Article › peer-review
Open AccessFile45 Downloads (Pure) -
Extended Charge-on-Particle Optimized Potentials for Liquid Simulation Acetone Model: The Case of Acetone-Water Mixtures
Lavino, A. D., Banetta, L., Carbone, P. & Marchisio, D., 2018, In: The Journal of Physical Chemistry Part B. 122, 20, p. 5234-5241Research output: Contribution to journal › Article › peer-review
Open AccessFile61 Downloads (Pure) -
Why different water models predict different structures under 2D confinement
Dix, J., Lue, L. & Carbone, P., 30 Sept 2018, In: Journal of Computational Chemistry. 39, 25, p. 2051-2059 9 p.Research output: Contribution to journal › Article › peer-review
Open Access -
2017
A novel multiscale model for the simulation of polymer flash nano-precipitation
Lavino, A. D., Di Pasquale, N., Carbone, P. & Marchisio, D., 2017, In: Chemical Engineering Science. 171Research output: Contribution to journal › Article › peer-review
Open AccessFile315 Downloads (Pure) -
Effective Polarization in Pair-Wise Potentials at the Graphene-Electrolyte Interface
Williams, C., Dix, J., Troisi, A. & Carbone, P., 2 Feb 2017, In: Journal of Physical Chemistry Letters. 8, 3, p. 703–708 6 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile163 Downloads (Pure) -
Effect of Chain Length on the Partition Properties of Poly(ethylene oxide): Comparison between MARTINI Coarse-Grained and Atomistic Models
Taddese, T. & Carbone, P., 2017, In: The Journal of Physical Chemistry Part B.Research output: Contribution to journal › Article › peer-review
Open AccessFile225 Downloads (Pure) -
How the incorporation of Pluronic block copolymers modulates the response of lipid membranes to mechanical stress
Zaki, A. M. & Carbone, P., 2017, In: Langmuir.Research output: Contribution to journal › Article › peer-review
Open AccessFile242 Downloads (Pure) -
Local and global dynamics of multi-resolved polymer chains: Effects of the interactions atoms-beads on the dynamic of the chains
Di Pasquale, N. & Carbone, P., Feb 2017, In: The Journal of chemical physics. 146, 8Research output: Contribution to journal › Article › peer-review
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Reversible structural transition in nanoconfined ice
Satarifard, V., Mousaei, M., Hadadi, F., Dix, J., Sobrino Fernandez, M., Carbone, P., Beheshtian, J., Peeters, F. M. & Neek-Amal, M., 15 Feb 2017, In: Physical Review B - Condensed Matter and Materials Physics. 95, 6, 064105.Research output: Contribution to journal › Article › peer-review
Open AccessFile299 Downloads (Pure)