Dr Colin L Freeman
PhD, MSci Chemistry
School of Chemical, Materials and Biological Engineering
Senior Lecturer in Materials Simulation
Director of Materials Education
c.l.freeman@sheffield.ac.uk
+44 114 222 5965
+44 114 222 5965
Sir Robert Hadfield Building
Full contact details
Dr Colin L Freeman
School of Chemical, Materials and Biological Engineering
Sir Robert Hadfield Building
Mappin Street
Sheffield
S1 3JD
School of Chemical, Materials and Biological Engineering
Sir Robert Hadfield Building
Mappin Street
Sheffield
S1 3JD
- Profile
-
I was awarded an MSci in Chemistry from University College London in 2002, then moved to the Department of Chemistry at the University of Bristol where I studied for a PhD in “Simulations of Solid Solutions and Interfaces” (awarded 2005). I continued at Bristol as a research associate for six months, before moving to Sheffield in 2006.
At Sheffield, I pioneered research into atomic simulations of the material-molecule interface for the study of biominerals. Since completing this project I have been working on a range of simulation projects including functional ceramics, molecular decay, biominerals, nculear materials, metals and interfaces. I was made a lecturer in materials simulation in September 2012 and senior lecturer in 2018. I was awarded the CCP5 prize in 2022.
- Research interests
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I use atomic scale computer simulations to model a range of different material systems. These simulations try to use fundamental chemistry and physics modelled through quantum and classical mechanics to understand the structure, properties and the nucleation of material phases. My simulations examine a range of materials with primary specialisation in looking at mineral-liquid-molecular interfaces and functional ceramics.
Key research interests
- Biomineralisation
- Functional Ceramics - dielectrics and batteries
- Molecular binding, decay and survival on material surfaces
- High entropy materials
- Nucleation and growth of inorganic salts
- Publications
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Journal articles
- Dynamic tilting in perovskites. Acta Crystallographica Section A Foundations and Advances, 79(2).
- Understanding the Structure-Dielectric Property Relationships of (Ba0.8Ca0.2)TiO3-Bi(Mg0.5Ti0.5)O3 Perovskites. Acta Materialia, 118649-118649.
- The Transformation of Amorphous Calcium Carbonate to Calcite and Classical Nucleation Theory. Journal of Crystal Growth, 126978-126978.
- A general method for calculating solid/liquid interfacial free energies from atomistic simulations: application to CaSO4.xH2O. The Journal of Chemical Physics. View this article in WRRO
- Conformational Analysis and Water Dynamics: A Molecular Dynamics Study on the Survival of a β-Lactoglobulin Peptide in the Archaeological Record. Chemical Physics, 111602.
- A transferable force-field for alkali metal nitrates. Journal of Physics Communications, 6(5), 055011-055011.
- Evaluation of correlated studies using liquid cell‐ and cryo‐transmission electron microscopy : hydration of calcium sulfate and the phase transformation pathways of bassanite to gypsum. Journal of Microscopy.
- Tuning the electrical conductivity of Rare Earth-doped BaTiO3 using Gd2O3 as an exemplar. Open Ceramics, 9, 100250-100250.
- Successful prediction of the elastic properties of multiphase high entropy alloys in the AlTiVCr-Si system through a novel computational approach. Materialia, 21, 101365-101365.
- The role of extracellular DNA in microbial attachment to oxidized silicon surfaces in the presence of Ca2+ and Na+. Langmuir, 37(32), 9838-9850. View this article in WRRO
- Electron spin mediated distortion in metallic systems. Scripta Materialia, 185, 159-164.
- Amino acid and oligopeptide effects on calcium carbonate solutions. Crystal Growth & Design, 20(5), 3077-3092. View this article in WRRO
- Simulation of calcium phosphate prenucleation clusters in aqueous solution : association beyond ion pairing. Crystal Growth & Design, 19(11), 6422-6430. View this article in WRRO
- Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions. CrystEngComm, 21(42), 6354-6364. View this article in WRRO
- Ion Association in Lanthanide Chloride Solutions. Chemistry – A European Journal, 25(37), 8725-8740. View this article in WRRO
- Calcite–magnesite solid solutions : using genetic algorithms to understand non-ideality. Physics and Chemistry of Minerals, 46(2), 193-202. View this article in WRRO
- Complexities of atomic structure at CdO/MgO and CdO/Al 2O 3 interfaces. Journal of Applied Physics, 124(20). View this article in WRRO
- Stoichiometry-dependent local instability in MAPbI3 perovskite materials and devices. Journal of Materials Chemistry A. View this article in WRRO
- Phase stability and distortion in high-entropy oxides. Acta Materialia, 146, 119-125. View this article in WRRO
- Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation. The Journal of Physical Chemistry B, 122(4), 1471-1483. View this article in WRRO
- The Water–Amorphous Calcium Carbonate Interface and Its Interactions with Amino Acids. Crystal Growth & Design, 17(11), 5811-5822. View this article in WRRO
- The Effect of Additives on the Early Stages of Growth of Calcite Single Crystals. Angewandte Chemie, 129(39), 12047-12052. View this article in WRRO
- The Effect of Additives on the Early Stages of Growth of Calcite Single Crystals. Angewandte Chemie International Edition, 56(39), 11885-11890. View this article in WRRO
- How to extract reliable core-volume fractions from core-shell polycrystalline microstructures using cross sectional TEM micrographs. Journal of the European Ceramic Society, 37(8), 2795-2801. View this article in WRRO
- Correction: A new potential for methylammonium lead iodide.. Physical Chemistry Chemical Physics, 19(21), 14185-14186.
- Analysis of Mesoscopic Structured 2-Propanol/Water Mixtures Using Pressure Perturbation Calorimetry and Molecular Dynamic Simulation. Journal of Solution Chemistry. View this article in WRRO
- A new potential for methylammonium lead iodide. Physical Chemistry Chemical Physics. View this article in WRRO
- Role of configurational entropy in body-centred cubic or face-centred cubic phase formation in high entropy alloys. Scripta Materialia, 124, 90-94. View this article in WRRO
- Protein sequences bound to mineral surfaces persist into deep time. eLife, 5. View this article in WRRO
- Protein sequences bound to mineral surfaces persist into deep time. eLife, 5(September).
- Tuning hardness in calcite by incorporation of amino acids. Nature Materials, 15, 903-910. View this article in WRRO
- Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate. CrystEngComm, 18(1), 92-101. View this article in WRRO
- Adsorption of poly acrylic acid onto the surface of calcite: an experimental and simulation study. Physical Chemistry Chemical Physics, 17, 27357-27365. View this article in WRRO
- A-Site Strain and Displacement in Ba1–xCaxTiO3 and Ba1–xSrxTiO3 and the Consequences for the Curie Temperature. Chemistry of Materials, 26(21), 6104-6112. View this article in WRRO
- Oriented crystal growth on organic monolayers. CrystEngComm, 16(8), 1430-1438. View this article in WRRO
- Entropy of molecular binding at solvated mineral surfaces. Journal of Physical Chemistry C, 118(3), 1506-1514. View this article in WRRO
- Additions and corrections for Journal of Materials Chemistry C published in 2013. Journal of Materials Chemistry C, 1(48), 8222-8222.
- Benzene adsorption at the aqueous (0 1 1) α-quartz interface: Is surface flexibility important?. Molecular Simulation, 39(13), 1093-1102.
- Energetics of donor-doping, metal vacancies, and oxygen-loss in A-site rare-earth-doped BaTiO
3 . Advanced Functional Materials, 23(31), 3925-3928.
- High-performance composite chocolate. Physics Education, 48(4), 465-471.
- Structure and orientation of MDBA self-assembled monolayers and their interaction with calcite: A molecular dynamics study. Journal of Physical Chemistry C, 117(14), 7148-7153. View this article in WRRO
- Phase stabilisation of hexagonal barium titanate doped with transition metals: A computational study. Journal of Solid State Chemistry, 200, 310-316.
- Surface selectivity of calcite on self-assembled monolayers. Journal of Physical Chemistry C, 117(10), 5154-5163.
- The influence of a-site rare earth ion size in controlling the curie temperature of Ba
1-X REx Ti1-x/4 O3 . Advanced Functional Materials, 23(4), 491-495.
- Ceramic immobilisation options for technetium. Materials Research Society Symposium Proceedings, 1518, 111-116.
- Advanced ceramic wasteforms for the immobilisation of radwastes. Ceramic Transactions, 241, 11-22.
- The application of a new potential model to the rare-earth doping of SrTiO3 and CaTiO3. JOURNAL OF MATERIALS CHEMISTRY C, 1(8), 1574-1582. View this article in WRRO
- Crystallisation rates of calcite from an amorphous precursor in confinement. Journal of Crystal Growth. View this article in WRRO
- The application of a new potential model to the rare-earth doping of SrTiO3 and CaTiO3 (vol 1, pg 1574, 2013). JOURNAL OF MATERIALS CHEMISTRY C, 1(48), 8222-8222.
- Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}.. Phys Chem Chem Phys, 14(20), 7287-7295. View this article in WRRO
- Nucleation and growth of biomaterials: The role of simulations for understanding, 295-311.
- The thermodynamics of calcite nucleation at organic interfaces: Classical vs. non-classical pathways. Faraday Discussions, 159, 509-523. View this article in WRRO
- Crystal structure and non-stoichiometry of cerium brannerite: Ce 0.975Ti 2O 5.95. Journal of Solid State Chemistry.
- Crystal structure and non-stoichiometry of cerium brannerite: Ce
0.975 Ti2 O5.95 . Journal of Solid State Chemistry, 192, 172-178.
- Dental student suturing skills: a multicentre trial of a checklist-based assessment. European Journal of Dental Education, 15(4), 244-249.
- Charge disproportionation and Jahn-Teller distortion in LiNiO2 and NaNiO2: A density functional theory study. PHYS REV B, 84(8). View this article in WRRO
- Simulations of Ovocleidin-17 Binding to Calcite Surfaces and Its Implications for Eggshell Formation. J PHYS CHEM C, 115(16), 8175-8183.
- An atomistic study into the defect chemistry of hexagonal barium titanate. J APPL PHYS, 109(8).
- Sampling the structure of calcium carbonate nanoparticles with metadynamics.. J Chem Phys, 134(4), 044703.
- A new potential model for barium titanate and its implications for rare-earth doping. J MATER CHEM, 21(13), 4861-4868.
- A generic consensus assessment of undergraduate competence in forceps exodontia in the United Kingdom. European Journal of Dental Education, 14(4), 210-214.
- The incorporation of the Cauchy stress matrix tensor in micromagnetic simulations. J APPL PHYS, 108(7).
- Structural control of crystal nuclei by an eggshell protein.. Angew Chem Int Ed Engl, 49(30), 5135-5137.
- The role of local anisotropy profiles at grain boundaries on the coercivity of Nd
2 Fe14 B magnets. Applied Physics Letters, 97(23).
- Metadynamics simulations of calcite crystallization on self-assembled monolayers. J CHEM PHYS, 131(9).
- Controlling crystal growth using organic molecules, biomolecules, and arrays. ABSTR PAP AM CHEM S, 238.
- Models for the nucleation and growth of calcium carbonate. ABSTR PAP AM CHEM S, 238.
- Interactions of Organic Molecules with Calcite and Magnesite Surfaces. J PHYS CHEM C, 113(9), 3666-3673.
- Simulations of calcite crystallization on self-assembled monolayers.. Langmuir, 24(17), 9607-9615.
- UK national curriculum for undergraduate oral surgery subgroup for teaching of the Association of British Academic Oral and Maxillofacial Surgeons. European Journal of Dental Education, 12(1), 48-58.
- A theoretical study of ultra-thin films with the wurtzite and zinc blende structures. Materials Research Society Symposium Proceedings, 1035, 122-127.
- New forcefields for modeling biomineralization processes. J PHYS CHEM C, 111(32), 11943-11951.
- Beyond the point defect limit: Simulation methods for solid solutions and highly disordered systems. COMPUTATIONAL MATERIALS SCIENCE, 36(1-2), 42-48.
- Graphitic nanofilms as precursors to wurtzite films: theory.. Phys Rev Lett, 96(6), 066102.
- Local cation environments in the pyrope-grossular Mg(3)Al(2)Si(3)O(12)-Ca(3)Al(2)Si(3)O(12) garnet solid solution. PHYSICAL REVIEW B, 74(13).
- Simulation of thermodynamic mixing properties of garnet solid solutions at high temperatures and pressures. CHEMICAL GEOLOGY, 225(3-4), 336-346.
- Computer simulation of mineral solid solutions. CHEMICAL GEOLOGY, 225(3-4), 176-188.
- Similarity in silicate chemistry: trace elements in garnet solid solutions. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 727(1-3), 199-204.
- Order in the disordered state: local structural entities in the fast ion conductor Ba(2)In(2)O(5). JOURNAL OF SOLID STATE CHEMISTRY, 178(1), 346-355.
- Growth of ZnO thin films - experiment and theory. J MATER CHEM, 15(1), 139-148.
- Collective Ionic Motion in Oxide Fast‐Ion‐Conductors.. ChemInform, 35(38).
- Collective ionic motion in oxide fast-ion-conductors. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(12), 3052-3055.
- Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods. JOURNAL OF PHYSICS-CONDENSED MATTER, 16(27), S2751-S2770.
- Survival of environmental
DNA in sediments: Mineralogic control onDNA taphonomy. Environmental DNA.
- Electron transparent nanotubes reveal crystallization pathways in confinement. Chemical Science.
- Exploiting Machine Learning in Multiscale Modelling of Materials. Journal of The Institution of Engineers (India): Series D.
- Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite. Journal of Materials Chemistry A, 10(5), 2388-2397.
- Significance of atomic-scale defects in flexible surfaces on local solvent and ion behaviour. Faraday Discussions.
- Growing crystals by design: general discussion. Faraday Discussions, 235, 383-405.
- A high throughput computational investigation of the solid solution mechanisms of actinides and lanthanides in zirconolite. RSC Advances, 11(41), 25179-25186.
- How does an amorphous surface influence molecular binding? – ovocleidin-17 and amorphous calcium carbonate. Physical Chemistry Chemical Physics, 17(26), 17494-17500. View this article in WRRO
- Structural Control of Crystal Nuclei by an Eggshell Protein. Angewandte Chemie, 122(30), 5261-5263.
- Using metadynamics to obtain the free energy landscape
for cation diffusion in functional ceramics : dopant
distribution control in rare earth-doped BaTiO3. Advanced Functional Materials. View this article in WRRO
Conference proceedings papers
- Controlling mineral polymorphs: insights from computer simulation.. Goldschmidt2021 abstracts, 4 July 2021 - 9 July 2021.
- Exploring the mixing properties of ceramic materials. 14th Biennial Worldwide Congress on Unified International Technical Conference on Refractories, UNITECR 2015, in conjunction with the 58th International Colloquium on Refractories
- Exploring the mixing properties of ceramic materials. 14th Biennial Worldwide Congress on Unified International Technical Conference on Refractories, UNITECR 2015, in conjunction with the 58th International Colloquium on Refractories
- Simulating crystal nucleation: Seeing the infrequent with Molecular dynamics. GEOCHIMICA ET COSMOCHIMICA ACTA, Vol. 74(12) (pp A875-A875)
- Adsorption and segregation at surfaces in minerals and biominerals. GEOCHIMICA ET COSMOCHIMICA ACTA, Vol. 73(13) (pp A396-A396)
- Modelling biomineralization processes. GEOCHIMICA ET COSMOCHIMICA ACTA, Vol. 73(13) (pp A311-A311)
- Thin films of wurtzite materials - AlN vs. AlP. JOURNAL OF CRYSTAL GROWTH, Vol. 294(1) (pp 111-117)
Other
- Frontispiece: Ion Association in Lanthanide Chloride Solutions. Chemistry - A European Journal, 25(37).
Preprints
- The Survival of β-lactoglobulin Peptides in the Archaeological Record: Vulnerability vs. Sequence Variation, Cold Spring Harbor Laboratory.
- Survival of environmental DNA in natural environments: Surface charge and topography of minerals as driver for DNA storage, bioRxiv.
- Electron spin mediated distortion in metallic systems, arXiv.
- Dynamic tilting in perovskites. Acta Crystallographica Section A Foundations and Advances, 79(2).
- Teaching activities
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MAT109 Skills for Engineers
MAT113 Biology and Chemistry of Materials
MAT2220 Functional Materials
MAT2840 Thermodynamics and Kinetics of Materials
MAT4610 Atomistic and Mesoscale Modelling of Materials
Materials Tutor
- Professional activities and memberships
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Head of CCP5 Summer School