In addition to the high quality research and development we perform on behalf of our industry partners, our teams are also leading innovators of Chemistry and Materials prediction. We regularly publish new science in field-leading publications.
RESEARCH PUBLICATIONS
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Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations
E. Lavagnini, J. Booth, K. Helm, F. El-Benni, P. B. Warren, D. J. Bray and R. L. Anderson, Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations, Frontiers in Soft Matter, DOI:10.3389/frsfm.2024.1341445.
Keywords: simulation, surfactant, self-assembly, dissipative particle dynamics, rheology
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Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
G. Tesei, Y.-W. Hsiao, A. Dabkowska, G. Grönberg, M. Y. Arteta, D. Ulkoski, D. J. Bray, M. Trulsson, J. Ulander, M. Lund and L. Lindfors, Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles, Proceedings of the National Academy of Sciences, DOI:10.1073/pnas.2311700120.
Keywords: RNA encapsulation, lipid ionization, lipid nanoparticle, pH controlled release.
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Roadmap on data-centric materials science
S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, Á. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L. M. Ghiringhelli, S. K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M. S. Khorrami, C. T. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C. H. Liebscher, A. J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J. R. Mianroodi, J. Neugebauer, Z. Pei, T. R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, J. Saal, U. Saalmann, K. N. Sasidhar, A. Saxena, L. Sbailò, M. Scheidgen, M. Schloz, D. F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R. P. Xian, Y. Yao, J. Yin, M. Zhao and M. Scheffler, Roadmap on Data-Centric Materials Science, Modelling and Simulation in Materials Science and Engineering, 2024, 32, 063301.
Keywords: big data, data-centric science, artificial intelligence
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Phase Behavior of Alkyl Ethoxylate Surfactants in a Dissipative Particle Dynamics Model
R. L. Anderson, D. S. D. Gunn, T. Taddese, E. Lavagnini, P. B. Warren and D. J. Bray, Phase Behavior of Alkyl Ethoxylate Surfactants in a Dissipative Particle Dynamics Model, The Journal of Physical Chemistry B, 2023, 127, 1674–1687.
Keywords: DPD, simulation, surfactant
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Can machine learning predict the phase behavior of surfactants?
J. C. R. Thacker, D. J. Bray, P. B. Warren and R. L. Anderson, Can Machine Learning Predict the Phase Behavior of Surfactants?,
The Journal of Physical Chemistry B, 2023, 127, 3711–3727.
Keywords: azeotropes, liquid crystals, liquids, phase diagrams, surfactants
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Structure adaptation in Omicron SARS-CoV-2/ hACE2: Biophysical origins of evolutionary driving forces
Y.-W. Hsiao, D. J. Bray, T. Taddese, G. Jiménez-Serratos and J. Crain, Structure adaptation in Omicron SARS-CoV-2/hACE2: Biophysical origins of evolutionary driving forces, Biophysical Journal, 2023, 122, 4057–4067.
Keywords: mutation, polysaccharides, protein binding, coronavirus/genetics, spike glycoprotein
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Detecting Solution Phase Behavior in Particle Simulations
J. McDonagh, W. Swope, D. Bray, R. Anderson and M. Johnston, Detecting Solution Phase Behavior in Particle Simulations, , DOI:10.26434/chemrxiv-2023-9lfzf.
Keywords: dissipative particle dynamics, molecular dynamics, phase separation, phase diagrams, liquid-liquid equilibria
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Ultralong 100 ns spin relaxation time in graphite at room temperature
B. G. Márkus, M. Gmitra, B. Dóra, G. Csősz, T. Fehér, P. Szirmai, B. Náfrádi, V. Zólyomi, L. Forró, J. Fabian and F. Simon, Ultralong 100 ns spin relaxation time in graphite at room temperature, Nature Communications, , DOI:10.1038/s41467-023-38288-w.
Keywords: condensed-matter physics, magnetic properties and materials, nanoscience and technology, spintronics
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Modeling alkyl aromatic hydrocarbons with dissipative particle dynamics
D. J. Bray, R. L. Anderson, P. B. Warren and K. Lewtas, Modeling Alkyl Aromatic Hydrocarbons with Dissipative Particle Dynamics, The Journal of Physical Chemistry B, 2022, 126, 5351–5361.
Keywords: alkyls, aromatic compounds, hydrocarbons, molecular modelling
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Activation of Raman modes in monolayer transition metal dichalcogenides through strong interaction with gold
A. Rodriguez, M. Velický, J. Řáhová, V. Zólyomi, J. Koltai, M. Kalbáč and O. Frank, Activation of Raman modes in monolayer transition metal dichalcogenides through strong interaction with gold, Physical Review. B./Physical Review. B, , DOI:10.1103/physrevb.105.195413.
Keywords: first-principles calculations, nanophotonics, optoelectronics, phonons, condensed matter, materials & applied physics
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Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics
M. Svoboda, M. G. J. S, A. Kowalski, M. Cooke, C. Mendoza and M. Lísal, Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics, Soft Matter, 2021, 17, 9967–9984.
Keywords: DPD, surfactant, self-assembly
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What can digitisation do for formulated product innovation and development?
J. L. McDonagh, W. C. Swope, R. L. Anderson, M. A. Johnston and D. J. Bray, What can digitisation do for formulated product innovation and development?, Polymer International, 2020, 70, 248–255.
Keywords: chemoinformatics, computer simulation, methodologies, formulation, data
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Critical Micelle Concentrations in Surfactant Mixtures and Blends by Simulation
A. Del Regno, P. B. Warren, D. J. Bray and R. L. Anderson, Critical Micelle Concentrations in Surfactant Mixtures and Blends by Simulation, The Journal of Physical Chemistry B, 2021, 125, 5983–5990.
Keywords: micelles, mixtures, monomers, solution chemistry, surfactants
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Structures of bulk hexagonal post transition metal chalcogenides from dispersion-corrected density functional theory
S. Magorrian, V. Zolyomi and N. Drummond, Structures of bulk hexagonal post transition metal chalcogenides from dispersion-corrected density functional theory, Physical Review. B./Physical Review. B, , DOI:10.1103/physrevb.103.094118.
Keywords: crystal structure, pressure effects, structural properties, 2-dimensional systems, density functional theory
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Tunable spin-orbit coupling in two-dimensional InSe
A. Ceferino, S. J. Magorrian, V. Zólyomi, D. A. Bandurin, A. K. Geim, A. Patanè, Z. D. Kovalyuk, Z. R. Kudrynskyi, I. V. Grigorieva and V. I. Fal’ko, Tunable spin-orbit coupling in two-dimensional InSe, Physical Review. B./Physical Review. B, DOI:10.1103/physrevb.104.125432.
Keywords: electrical properties, mesoscopics, quantum interference effects, spin-orbit coupling, semiconductor compounds, thin films, density functional calculations, tight-binding model, k dot p method
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Multifaceted moiré superlattice physics in twisted WSe2 bilayers
S. J. Magorrian, V. V. Enaldiev, V. Zólyomi, F. Ferreira, V. I. Fal’ko and D. A. Ruiz-Tijerina, Multifaceted moiré superlattice physics in twisted WSe2 bilayers, Physical Review. B./Physical Review. B, , DOI:10.1103/physrevb.104.125440.
Keywords: electronic structure, 2-dimensional systems, superlattices, transition metal dichalcogenides, density functional theory, k dot p method, condensed matter, materials & applied physics
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UMMAP: a statistical analysis software package for molecular modelling
D. J. Bray, A. Del Regno and R. L. Anderson, UMMAP: a statistical analysis software package for molecular modelling, Molecular Simulation, 2019, 46, 308–322.
Keywords: analytics, simulation, dissipative particle dynamics, molecular dynamics, software
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Efficient algorithm for the topological characterization of worm-like and branched micelle structures from simulations
B. O. Conchuir, K. Gardner, K. E. Jordan, D. J. Bray, R. L. Anderson, M. A. Johnston, W. C. Swope, A. Harrison, D. R. Sheehy and T. J. Peters, Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations, Journal of Chemical Theory and Computation, 2020, 16, 4588–4598.
Keywords: algorithms, chemical structure, micelles, salts, surfactants
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Recent advances in particle-based simulation of surfactants
T. Taddese, R. L. Anderson, D. J. Bray and P. B. Warren, Recent advances in particle-based simulation of surfactants, Current Opinion in Colloid & Interface Science, 2020, 48, 137–148.
Keywords: surfactant, micelle, simulation
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Wax formation in linear and branched alkanes with dissipative particle dynamics
D. J. Bray, R. L. Anderson, P. B. Warren and K. Lewtas, Wax Formation in Linear and Branched Alkanes with Dissipative Particle Dynamics, Journal of Chemical Theory and Computation, 2020, 16, 7109–7122.
Keywords: alkyls, liquids, mixtures, molecules, order, DPD
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The Role of Chemical Heterogeneity in Surfactant Adsorption at Solid–Liquid Interfaces
J. Klebes, S. Finnigan, D. J. Bray, R. L. Anderson, W. C. Swope, M. A. Johnston and B. O. Conchuir, The Role of Chemical Heterogeneity in Surfactant Adsorption at Solid–Liquid Interfaces, Journal of Chemical Theory and Computation, 2020, 16, 7135–7147.
Keywords: adsorption, hydrophilicity, hydrophobicity, molecules, surfactants
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Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results
M. A. Johnston, A. I. Duff, R. L. Anderson and W. C. Swope, Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results, The Journal of Physical Chemistry B, 2020, 124, 9701–9721.
Keywords: dynamic light scattering, micelles, molecular mechanics, molecules, surfactants
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The relationship between wormlike micelle scission free energy and micellar composition: The case of sodium lauryl ether sulfate and cocamidopropyl betaine
C. R. Wand, M. Panoukidou, A. Del Regno, R. L. Anderson and P. Carbone, The Relationship between Wormlike Micelle Scission Free Energy and Micellar Composition: The Case of Sodium Lauryl Ether Sulfate and Cocamidopropyl Betaine, Langmuir, 2020, 36, 12288–12298.
Keywords: free energy, ions, micelles, salts, surfactants
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Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride
R. J. Hunt, B. Monserrat, V. Zolyomi and N. Drummond, Diffusion quantum Monte Carlo andGWstudy of the electronic properties of monolayer and bulk hexagonal boron nitride, Physical Review. B./Physical Review. B, , DOI:10.1103/physrevb.101.205115.
Keywords: band gap, 2-dimensional systems, diffusion quantum Monte Carlo, GW method
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Crossover from weakly indirect to direct excitons in atomically thin films of InSe
A. Ceferino, K. W. Song, S. J. Magorrian, V. Zólyomi and V. I. Fal’ko, Crossover from weakly indirect to direct excitons in atomically thin films of InSe, Physical Review. B./Physical Review. B, , DOI:10.1103/physrevb.101.245432.
Keywords: excitons, optoelectronics, 2-dimensional systems, multilayer thin films, semiconductors, GW method, k dot p method
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Stacking Domains and Dislocation Networks in Marginally Twisted Bilayers of Transition Metal Dichalcogenides
V. Enaldiev, V. Zolyomi, C. Yelgel, S. Magorrian and V. Fal’ko, Stacking Domains and Dislocation Networks in Marginally Twisted Bilayers of Transition Metal Dichalcogenides, Physical Review Letters, , DOI:10.1103/physrevlett.124.206101.
Keywords: elastic deformation, electronic structure, mechanical deformation, optoelectronics, shear deformation, twist deformation, valleytronics, 2-dimensional systems, transition metal dichalcogenides
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Broken mirror symmetry in excitonic response of reconstructed domains in twisted MoSe 2 /MoSe 2 bilayers
J. Sung, Y. Zhou, G. Scuri, V. Zólyomi, T. I. Andersen, H. Yoo, D. S. Wild, A. Y. Joe, R. J. Gelly, H. Heo, S. J. Magorrian, D. Bérubé, A. M. M. Valdivia, T. Taniguchi, K. Watanabe, M. D. Lukin, P. Kim, V. I. Fal’ko and H. Park, Broken mirror symmetry in excitonic response of reconstructed domains in twisted MoSe2/MoSe2 bilayers, Nature Nanotechnology, 2020, 15, 750–754.
Keywords: electronic properties and materials, photonic devices, two-dimensional materials
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Utilising machine learning for efficient parameterization of coarse grained molecular force fields
J. L. McDonagh, A. Shkurti, D. J. Bray, R. L. Anderson and E. O. Pyzer-Knapp, Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields, Journal of Chemical Information and Modeling, 2019, 59, 4278–4288.
Keywords: alcohols, computer simulations, molecular mechanics, molecules, optimisation
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Constructing the phase diagram of sodium laurylethoxysulfate using dissipative particle dynamics
M. Panoukidou, C. R. Wand, A. Del Regno, R. L. Anderson and P. Carbone, Constructing the phase diagram of sodium laurylethoxysulfate using dissipative particle dynamics, Journal of Colloid and Interface Science, 2019, 557, 34–44.
Keywords: anionic surfactants, contour length, DPD, packing parameter, sodium laurylethoxysulfate, structure factor
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Micelle Formation in Alkyl Sulfate Surfactants Using Dissipative Particle Dynamics
R. L. Anderson, D. J. Bray, A. Del Regno, M. A. Seaton, A. S. Ferrante and P. B. Warren, Micelle Formation in Alkyl Sulfate Surfactants Using Dissipative Particle Dynamics, Journal of Chemical Theory and Computation, 2018, 14, 2633–2643.
Keywords: aggregation, alkyls, micelles, sodium dodecyl sulfate, surfactants
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Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients
R. L. Anderson, D. J. Bray, A. S. Ferrante, M. G. Noro, I. P. Stott and P. B. Warren, Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients, The Journal of Chemical Physics, , DOI:10.1063/1.4992111.
Keywords: molecular geometry, free energy, thermodynamic states and processes, molecular liquids, supramolecular assembly, organic compounds, heterocyclic compounds, partition coefficient, chemical compounds, computational fluid dynamics
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Toward a Standard Protocol for Micelle Simulation
M. A. Johnston, W. C. Swope, K. E. Jordan, P. B. Warren, M. G. Noro, D. J. Bray and R. L. Anderson, Toward a Standard Protocol for Micelle Simulation, The Journal of Physical Chemistry B, 2016, 120, 6337–6351.
Keywords: cluster chemistry, materials, micelles, molecules, surfactants
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An evaluation of noise reduction algorithms for particle-based fluid simulations in multi-scale applications
M. J. Zimoń, R. Prosser, Emerson, M. K. Borg, D. J. Bray, L. Grinberg and J. M. Reese, An evaluation of noise reduction algorithms for particle-based fluid simulations in multi-scale applications, Journal of Computational Physics, 2016, 325, 380–394.
Keywords: noise reduction, molecular dynamics, windowed proper orthogonal decomposition, wavelet thresholding, singular spectrum analysis, empirical mode decomposition
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Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol
S. Metz, R. L. Anderson, D. L. Geatches, J. L. Suter, R. Lines and H. C. Greenwell, Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol, The Journal of Physical Chemistry C, 2015, 119, 12625–12642.
Keywords: clay, ethanol, minerals, solvation, solvents
CASE STUDIES
