Dr Edo Boek

Research

water purification, emerging contaminants, flow in porous media, soft matter and complex fluids, batteries, geothermal energy

Publications

Publications of specific relevance to the Centre for Sustainable Engineering

2026

Process simulation and optimization of a vacuum sublimation system for lunar water recovery
Wu J Jimenez AFB Si Y Gunnoo T Collins I Smoukov S Boek ES
Applied Thermal Engineering, Elsevier 

DOI 10.1016/j.applthermaleng.2026.130974

01-04-2026

Hindered sedimentation and rheological behaviour of concentrated microalgal suspensions: experimentation and modelling
Wu J Cagney N Meeten GH Jones TGJ Boek ES
Separation and Purification Technology, Elsevier vol. 384 

DOI 10.1016/j.seppur.2025.136238

01-03-2026

Prediction of asphaltene deposition risk in CO2-EOR using Hansen solubility parameters by molecular dynamics simulation
Huang Y Liang Y Tsuji T Cui W Masuda Y Matsuoka T Boek ES Suzuki T et al.
Fuel, Elsevier vol. 404 

DOI 10.1016/j.fuel.2025.136359

QMRO

01-01-2026

2025

Compressibility and permeability of flocculated microalgal sediment in filtration-permeation
Wu J Cagney N Meeten GH Jones TGJ
Journal of Water Process Engineering, Elsevier vol. 74 

DOI 10.1016/j.jwpe.2025.107795

QMRO

01-05-2025

Membrane fouling during the harvesting of microalgae using static microfiltration
Wu J Meeten GH Jones TGJ
Separation and Purification Technology, Elsevier vol. 353 

DOI 10.1016/j.seppur.2024.127737

QMRO

01-01-2025

2024

Membrane fouling and filtercake formation during static microfiltration harvesting of microalgae using thin glass fibre filters
Wu J Meeten G Boek E Cagney N
The 16th Annual InterPore Meeting, InterPore2024 Qingdao, China. 

QMRO

31-03-2024

Transition from oil & gas drilling fluids to geothermal drilling fluids
Collins IR Floriano DC Wee J
Geoenergy Science and Engineering, Elsevier vol. 233, 212543-212543.  

DOI 10.1016/j.geoen.2023.212543

QMRO

01-02-2024

2023

Spatial Characterization of Wetting in Porous Media Using Local Lattice-Boltzmann Simulations
Erfani H Haghani R McClure J Berg CF
Transport in Porous Media, Springer Nature vol. 151 (3), 429-448.  

DOI 10.1007/s11242-023-02044-x

QMRO

24-12-2023

Evaluation of Asphaltene Hildebrand and Hansen Solubility Parameters Using Digital Oil Models with Molecular Dynamics Simulation
Huang Y Liang Y Masuda Y Cui W Boek ES Takabayashi K
Energy & Fuels, American Chemical Society (Acs) vol. 37 (19), 14699-14713.  

DOI 10.1021/acs.energyfuels.3c02507

QMRO

18-09-2023

Extension of the TraPPE Force Field for Battery Electrolyte Solvents
Luo Z Burrows SA Smoukov SK
The Journal of Physical Chemistry B, American Chemical Society (Acs) vol. 127 (10), 2224-2236.  

DOI 10.1021/acs.jpcb.2c06993

QMRO

02-03-2023

Investigation of membrane fouling in microfiltration harvesting of microalgae: Nannochloropsis oculata
Wu J Boek E
71st British Phycological Society Winter Meeting 2023 Newcastle University, UK 24 Jan 2023 - 27 Jan 2023. (No. 104 Spring 2023) 

QMRO

01-03-2023

Microstructural evolution of bitumen during the glass transition: An application of digital oil
Cui W Huo K Sugiyama S Liang Y Masuda Y Morimoto M Matsuoka T
Fuel, Elsevier vol. 335 

DOI 10.1016/j.fuel.2022.127048

QMRO

01-03-2023

2022

An insight review on formation damage induced by drilling fluids
Mohammadi MK Riahi S
Reviews in Chemical Engineering, De Gruyter vol. 39 (3), 387-415.  

DOI 10.1515/revce-2020-0106

QMRO

26-01-2022

2021

Developing novel bio-nano catalyst well clean up fluid to remove formation damage induced by polymeric water-based drilling fluids
Kalhor Mohammadi M Riahi S
Journal of Petroleum Science and Engineering, Elsevier vol. 210 

DOI 10.1016/j.petrol.2021.109809

QMRO

02-12-2021

Simulating volume-controlled invasion of a non-wetting fluid in volumetric images using basic image processing tools
Gostick JT Misaghian N Yang J
Computers and Geosciences, Elsevier vol. 158 

DOI 10.1016/j.cageo.2021.104978

QMRO

06-11-2021

Virtual voids method to generate low-density microporous carbon structures using quenched molecular dynamics simulation
Luo Z Fan X Smoukov SK Boek ES
Carbon, Elsevier vol. 183, 438-448.  

DOI 10.1016/j.carbon.2021.07.005

QMRO

01-10-2021

Fluidisation characteristics of granular activated carbon in drinking water treatment applications
Kramer OJI van Schaik C Dacomba-Torres PDR de Moel PJ
Advanced Powder Technology vol. 32 (9), 3174-3188.  

DOI 10.1016/j.apt.2021.06.017

QMRO

01-09-2021

Experimental and numerical insights into heterogeneous liquid-solid behaviour in drinking water softening reactors
Nijssen TMJ Kramer OJI de Moel PJ Rahman J Kroon JP Berhanu P Boek ES Buist KA et al.
Chemical Engineering Science: X vol. 11 

DOI 10.1016/j.cesx.2021.100100

QMRO

01-08-2021

Pore-scale dissolution mechanisms in calcite-CO2-brine systems: The impact of non-linear reaction kinetics and coupled ion transport
Gray F Anabaraonye BU Crawshaw JP
Geochimica Et Cosmochimica Acta vol. 305, 323-338.  

DOI 10.1016/j.gca.2021.04.002

QMRO

15-07-2021

A novel sensor measuring local voidage profile inside a fluidised bed reactor
Kramer OJI van Schaik C Hangelbroek JJ de Moel PJ Colin MG Amsing M Boek ES
Journal of Water Process Engineering 

DOI 10.1016/j.jwpe.2021.102091

QMRO

02-06-2021

New hydraulic insights into rapid sand filter bed backwashing using the Carman–Kozeny model
Kramer OJI de Moel PJ Padding JT Baars ET Elarbab AHE Boek ES
Water Research, Elsevier vol. 197 

DOI 10.1016/j.watres.2021.117085

QMRO

23-03-2021

Benchmarking of Molecular Dynamics Force Fields for Solid–Liquid and Solid–Solid Phase Transitions in Alkanes
Burrows SA Korotkin I Smoukov SK Karabasov S
The Journal of Physical Chemistry B, American Chemical Society (Acs) vol. 125 (19), 5145-5159.  

DOI 10.1021/acs.jpcb.0c07587

QMRO

16-03-2021

Simulating volume-controlled invasion of a non-wetting fluid in volumetric images using basic image processing tools
Gostick JT Yang J
In Arxiv 

DOI 10.48550/arxiv.2101.03240

08-01-2021

2020

Pore‐Scale Modeling of Drainage Displacement Patterns in Association With Geological Sequestration of CO2
Zacharoudiou I Boek ES
Water Resources Research, American Geophysical Union (Agu) vol. 56 (11) 

DOI 10.1029/2019wr026332

QMRO

01-11-2020

Investigation of viscous coupling effects in three-phase flow by lattice Boltzmann direct simulation and machine learning technique
Jiang F Yang J Boek E Tsuji T
Advances in Water Resources, Elsevier vol. 147 

DOI 10.1016/j.advwatres.2020.103797

QMRO

29-10-2020

Accurate voidage prediction in fluidisation systems for full-scale drinking water pellet softening reactors using data driven models
Kramer OJI de Moel PJ Padding JT Baars ET Boek ES
Journal of Water Process Engineering, Elsevier vol. 37 

DOI 10.1016/j.jwpe.2020.101481

QMRO

01-07-2020

Improvement of voidage prediction in liquid-solid fluidized beds by inclusion of the Froude number in effective drag relations
Kramer OJI Padding JT van Vugt WH de Moel PJ
International Journal of Multiphase Flow, Elsevier vol. 127 

DOI 10.1016/j.ijmultiphaseflow.2020.103261

QMRO

01-06-2020

2019

Application of a Digital Oil Model to Solvent-Based Enhanced Oil Recovery of Heavy Crude Oil
Iwase M Liang Y Masuda Y Morimoto M Matsuoka T Kaito Y
Energy and Fuels, American Chemical Society 

DOI 10.1021/acs.energyfuels.9b02801

QMRO

17-10-2019

Catalogue of Plausible Molecular Models for the Molecular Dynamics of Asphaltenes and Resins Obtained from Quantitative Molecular Representation
Law JC Headen TF Jiménez-Serratos G Boek ES Murgich J
Energy & Fuels, American Chemical Society (Acs) vol. 33 (10), 9779-9795.  

DOI 10.1021/acs.energyfuels.9b02605

QMRO

19-09-2019

Image-based simulations of absolute permeability with massively parallel pseudo-compressible stabilised finite element solver
Yang L Yang J Boek E Pain C
Computational Geosciences, Springer Nature vol. 23 (5), 881-893.  

DOI 10.1007/s10596-019-09837-4

QMRO

17-06-2019

2018

The impact of drainage displacement patterns and Haines jumps on CO2 storage efficiency
Zacharoudiou I Boek ES Crawshaw J
Scientific Reports vol. 8 (1) 

DOI 10.1038/s41598-018-33502-y

QMRO

01-12-2018

Chemical mechanisms of dissolution of calcite by HCl in porous media: Simulations and experiment
Gray F Shah S Boek E
Advances in Water Resources vol. 121, 369-387.  

DOI 10.1016/j.advwatres.2018.09.007

QMRO

01-11-2018

Construction, validation, and application of digital oil: Investigation of asphaltene association toward asphaltene-precipitation prediction
Sugiyama S Liang Y Murata S Matsuoka T Morimoto M Ohata T
Spe Journal vol. 23 (3), 952-968.  

DOI 10.2118/189465-pa

QMRO

01-06-2018

Construction, Validation, and Application of Digital Oil: Investigation of Asphaltene Association Toward Asphaltene-Precipitation Prediction
Sugiyama S Liang Y Murata S Matsuoka T Morimoto M Ohata T Boek ES
Society of Petroleum Engineers Journal, Society of Petroleum Engineers (Spe) vol. 23 (03), 952-968.  

DOI 10.2118/189465-pa

06-02-2018

2017

Development of Digital Oil for Heavy Crude Oil: Molecular Model and Molecular Dynamics Simulations
Iwase M Sugiyama S Liang Y Masuda Y Boek ES Ueda R
Energy and Fuels vol. 32 (3), 2781-2792.  

DOI 10.1021/acs.energyfuels.7b02881

QMRO

22-12-2017

Experimental Study on Kinetics of Asphaltene Aggregation in a Microcapillary
Li X Guo Y Guo X
Energy and Fuels vol. 31 (9), 9006-9015.  

DOI 10.1021/acs.energyfuels.7b01170

QMRO

21-09-2017

Pore-filling events in single junction micro-models with corresponding lattice Boltzmann simulations
Zacharoudiou I Chapman EM Boek ES
Journal of Fluid Mechanics, Cambridge University Press (Cup) vol. 824, 550-573.  

DOI 10.1017/jfm.2017.363

QMRO

06-07-2017

Multiphase-flow and reactive-transport validation studies at the pore scale by use of lattice Boltzmann computer simulations
Boek ES Zacharoudiou I Gray F Crawshaw JP
SPE ATCE. vol. 22 (3), 940-949.  

DOI 10.2118/170941-pa

QMRO

01-06-2017

High-Resolution 3D FIB-SEM Image Analysis and Validation of Numerical Simulations of Nanometre-Scale Porous Ceramic with Comparisons to Experimental Results
Welch NJ Gray F Butcher AR Crawshaw JP
Transport in Porous Media, Springer Verlag vol. 118 (3), 373-392.  

DOI 10.1007/s11242-017-0860-x

QMRO

04-05-2017

Convex hull approach for determining rock representative elementary volume for multiple petrophysical parameters using pore-scale imaging and Lattice–Boltzmann modelling
Shah SM Gray F Yang J
Advances in Water Resources, Elsevier vol. 104, 65-75.  

DOI 10.1016/j.advwatres.2017.03.008

QMRO

14-03-2017

Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations
Headen TF Boek ES Jackson G Müller EA
Energy and Fuels, American Chemical Society vol. 31 (2), 1108-1125.  

DOI 10.1021/acs.energyfuels.6b02161

QMRO

03-01-2017

Chapter 10 Progress in Computer Simulations of Wormlike Micellar Fluids
Boek ES
In Wormlike Micelles, Royal Society of Chemistry (Rsc) 279-297.  

DOI 10.1039/9781782629788-00279

01-01-2017

2016

Construction of Digital Oil for Investigation of Crude Oil Properties at Different Thermodynamic Conditions
Sugiyama S Liang Y Murata S Matsuoka T Ohata T
International Petroleum Technology Conference. 

DOI 10.2523/iptc-18779-ms

12-11-2016

Three‐dimensional imaging of porous media using confocal laser scanning microscopy
SHAH SM CRAWSHAW JP
Journal of Microscopy, Wiley vol. 265 (2), 261-271.  

DOI 10.1111/jmi.12496

QMRO

25-10-2016

Simulation of dissolution in porous media in three dimensions with lattice Boltzmann, finite-volume, and surface-rescaling methods.
Gray F Cen J Boek ES
Phys Rev E vol. 94 (4-1), 043320-043320.  

DOI 10.1103/PhysRevE.94.043320

QMRO

25-10-2016

Rheology and Phase Behavior of Carbon Dioxide and Crude Oil Mixtures
Hu R Crawshaw JP Trusler JPM
Energy and Fuels, American Chemical Society vol. 31 (6), 5776-5784.  

DOI 10.1021/acs.energyfuels.6b01858

QMRO

22-09-2016

Micro-computed tomography pore-scale study of flow in porous media: Effect of voxel resolution
Shah SM Gray F Crawshaw JP
Advances in Water Resources vol. 95, 276-287.  

DOI 10.1016/j.advwatres.2015.07.012

01-09-2016

Simulating dispersion in porous media and the influence of segmentation on stagnancy in carbonates
Gray F Cen J Boek ES
Advances in Water Resources, Elsevier vol. 97, 1-10.  

DOI 10.1016/j.advwatres.2016.08.009

QMRO

25-08-2016

Changes in the interlayer structure and thermodynamics of hydrated montmorillonite under basin conditions: Molecular simulation approaches
Zhou J Boek ES
Clays and Clay Minerals, Clay Minerals Society vol. 64 (4), 503-511.  

DOI 10.1346/CCMN.2016.0640412

QMRO

01-08-2016

Molecular Dynamics Simulations of Slip on Curved Surfaces
Ross DA Boek ES
Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles, Edp Sciences vol. 71 (4) 

DOI 10.2516/ogst/2016004

23-06-2016

Capillary filling and Haines jump dynamics using free energy Lattice Boltzmann simulations
Zacharoudiou I
Advances in Water Resources vol. 92, 43-56.  

DOI 10.1016/j.advwatres.2016.03.013

01-04-2016

Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations
Zhou J Boek ES
American Mineralogist, Mineralogical Society of America vol. 101 (3), 713-718.  

DOI 10.2138/am-2016-5430

01-03-2016

Enhancing Computational Precision for Lattice Boltzmann Schemes in Porous Media Flows
Gray F Boek E
Computation, Mdpi vol. 4 (1) 

DOI 10.3390/computation4010011

17-02-2016

Adsorption of asphaltenes on the calcite (10.4) surface by first-principles calculations
Alvim RS Lima FCDA Sánchez VM Headen TF
Rsc Advances, Royal Society of Chemistry (Rsc) vol. 6 (97), 95328-95336.  

DOI 10.1039/c6ra19307b

01-01-2016

2015

Molecular Simulation Study of Hydrated Na-Rectorite
Zhou J Boek ES Zhu J Sprik M
Langmuir, American Chemical Society (Acs) vol. 31 (6), 2008-2013.  

DOI 10.1021/la503900h

04-02-2015

2014

Investigation of Asphaltene-Asphaltene Association and Aggregation for Compositional Reservoir Simulators By Quantitative Molecular Representations
Hibi R Tagami K Kobayashi K Liang Y Honda H Murata S Matsuoka T Morimoto M
International Petroleum Technology Conference. 

DOI 10.2523/iptc-18097-ms

10-12-2014

Rheology of Diluted Heavy Crude Oil Saturated with Carbon Dioxide
Hu R Crawshaw JP Boek ES
Energy & Fuels, American Chemical Society (Acs) vol. 29 (5), 2785-2789.  

DOI 10.1021/ef5020378

17-11-2014

Preparation of microporous rock samples for confocal laser scanning microscopy
Shah SM Crawshaw JP
Petroleum Geoscience, Geological Society of London vol. 20 (4), 369-374.  

DOI 10.1144/petgeo2014-021

28-10-2014

Multiphase Flow and Reactive Transport at the Pore Scale Using Lattice-Boltzmann Computer Simulations
Boek ES Zacharoudiou I Gray F Shah SM
SPE Annual Technical Conference and Exhibition. 

DOI 10.2118/170941-ms

27-10-2014

Molecular dynamics simulations of interlayer structure and mobility in hydrated Li-, Na- and K-montmorillonite clays
Boek ES
Molecular Physics, Taylor & Francis vol. 112 (9-10), 1472-1483.  

DOI 10.1080/00268976.2014.907630

13-05-2014

2013

12. Multi-scale Imaging and Simulation of Structure, Flow and Reactive Transport for C02 Storage and EOR in Carbonate Reservoirs
Crawshaw JP
In Geochemistry of Geologic Co2 Sequestration, De Gruyter 431-458.  

DOI 10.1515/9781501508073-014

31-12-2013

Quantitative determination of molecular propagator distributions for solute transport in homogeneous and heterogeneous porous media using lattice Boltzmann simulations
Yang J Crawshaw J
Water Resources Research, American Geophysical Union (Agu) vol. 49 (12), 8531-8538.  

DOI 10.1002/2013wr013877

01-12-2013

Predicting Porosity and Permeability of Carbonate Rocks From Core-Scale to Pore-Scale Using Medical CT, Confocal Laser Scanning Microscopy and Micro CT
Shah SM Yang J Gharbi O
SPE Annual Technical Conference and Exhibition. 

DOI 10.2118/166252-ms

30-09-2013

Asphaltene Deposition in Capillary Flow
Seifried CM Al Lawati S
SPE Annual Technical Conference and Exhibition. 

DOI 10.2118/166289-ms

30-09-2013

Molecular Dynamics Simulations of CO2 and Brine Interfacial Tension at High Temperatures and Pressures
Li X Ross DA Trusler JPM
The Journal of Physical Chemistry B, American Chemical Society (Acs) vol. 117 (18), 5647-5652.  

DOI 10.1021/jp309730m

30-04-2013

A comparison study of multi-component Lattice Boltzmann models for flow in porous media applications
Yang J
Computers & Mathematics with Applications. vol. 65 (6), 882-890.  

DOI 10.1016/j.camwa.2012.11.022

01-03-2013

Kinetics of Asphaltene Aggregation in Crude Oil Studied by Confocal Laser-Scanning Microscopy
Seifried CM Crawshaw J Boek ES
Energy & Fuels. vol. 27 (4), 1865-1872.  

DOI 10.1021/ef301594j

20-02-2013

Molecular Dynamics Simulations of Asphaltenes at the Oil–Water Interface: From Nanoaggregation to Thin-Film Formation
Mikami Y Liang Y
Energy & Fuels. vol. 27 (4), 1838-1845.  

DOI 10.1021/ef301610q

16-01-2013

Multi-scale Imaging and Simulation of Structure, Flow and Reactive Transport for CO2 Storage and EOR in Carbonate Reservoirs
Crawshaw JP
Reviews in Mineralogy and Geochemistry, Mineralogical Society of America vol. 77 (1), 431-458.  

DOI 10.2138/rmg.2013.77.12

01-01-2013

Pore Scale Models for Imbibition of CO2 Analogue Fluids in Etched Micro-model||junctions Using Micro-fluidic Experiments and Direct Flow Calculations
Chapman EM Yang J
Energy Procedia. vol. 37, 3680-3686.  

DOI 10.1016/j.egypro.2013.06.262

01-01-2013

Changes in Pore Structure and Connectivity Induced by CO2 Injection in Carbonates: A Combined Pore-Scale Approach
Gharbi O Bijeljic B Boek E
Energy Procedia. vol. 37, 5367-5378.  

DOI 10.1016/j.egypro.2013.06.455

01-01-2013

2012

Molecular Dynamics Simulation of Spontaneous Imbibition in Nanopores and Recovery of Asphaltenic Crude Oils Using Surfactants for EOR Applications
Stukan MR Boek ES
Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles, Edp Sciences vol. 67 (5), 737-742.  

DOI 10.2516/ogst/2012039

01-09-2012

Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations
Suter JL Sprik M
Geochimica Et Cosmochimica Acta, Elsevier vol. 91, 109-119.  

DOI 10.1016/j.gca.2012.04.060

01-08-2012

Systematic Optimization of Asphaltene Molecular Structure and Molecular Weight Using the Quantitative Molecular Representation Approach
Al Halwachi HK Yakovlev DS Boek ES
Energy & Fuels, American Chemical Society (Acs) vol. 26 (10), 6177-6185.  

DOI 10.1021/ef300604q

01-08-2012

Experimental Investigation of Asphaltene Deposition in Capillary Flow
Lawal KA Crawshaw JP Boek ES
Energy & Fuels, American Chemical Society (Acs) vol. 26 (4), 2145-2153.  

DOI 10.1021/ef201874m

11-04-2012

Interfacial Tension of (Brines + CO2): CaCl2(aq), MgCl2(aq), and Na2SO4(aq) at Temperatures between (343 and 423) K, Pressures between (2 and 50) MPa, and Molalities of (0.5 to 5) mol·kg–1
Li X Boek ES Maitland GC
Journal of Chemical & Engineering Data, American Chemical Society (Acs) vol. 57 (5), 1369-1375.  

DOI 10.1021/je300304p

06-04-2012

12th International Conference on Petroleum Phase Behavior and Fouling
Boek ES
Energy & Fuels, American Chemical Society (Acs) vol. 26 (5), 2547-2547.  

DOI 10.1021/ef300488m

28-03-2012

Error analysis and correction for Lattice Boltzmann simulated flow conductance in capillaries of different shapes and alignments
Sengupta A Hammond PS Frenkel D
Journal of Computational Physics, Elsevier vol. 231 (6), 2634-2640.  

DOI 10.1016/j.jcp.2011.12.004

01-03-2012

Interfacial Tension of (Brines + CO2): (0.864 NaCl + 0.136 KCl) at Temperatures between (298 and 448) K, Pressures between (2 and 50) MPa, and Total Molalities of (1 to 5) mol·kg–1
Li X Boek E Maitland GC
Journal of Chemical & Engineering Data, American Chemical Society (Acs) vol. 57 (4), 1078-1088.  

DOI 10.1021/je201062r

01-03-2012

2011

Molecular dynamics simulation of surfactant flooding in asphaltenic oils for EOR applications
Boek ES Stukan MR
16th European Symposium on Improved Oil Recovery 2011., 668-676.  
01-12-2011

Precipitation of asphaltene from crude oil using filtration experiments
Xu X Crawshaw JP
16th European Symposium on Improved Oil Recovery 2011., 300-308.  
01-12-2011

Modeling Permeability Impairment in Porous Media due to Asphaltene Deposition under Dynamic Conditions
Lawal KA Vesovic V Boek ES
Energy & Fuels, American Chemical Society (Acs) vol. 25 (12), 5647-5659.  

DOI 10.1021/ef200764t

23-11-2011

Prediction of Asphaltene Deposition in Porous Media by Systematic Upscaling from a Colloidal Pore Scale Model to a Deep Bed Filtration Model
Boek E Fadili A Padding J
SPE Annual Technical Conference and Exhibition. 

DOI 10.2118/147539-ms

30-10-2011

Deep Bed Filtration Modelling of Formation Damage Due to Particulate Invasion from Drilling Fluids
Boek ES Hall C Tardy PMJ
Transport in Porous Media, Springer Nature vol. 91 (2), 479-508.  

DOI 10.1007/s11242-011-9856-0

28-09-2011

2010

Potential of Mean Force Calculation from Molecular Dynamics Simulation of Asphaltene Molecules on a Calcite Surface
Headen TF Boek ES
Energy & Fuels. vol. 25 (2), 499-502.  

DOI 10.1021/ef1010385

13-12-2010

Molecular Dynamics Simulations of Asphaltene Aggregation in Supercritical Carbon Dioxide with and without Limonene
Headen TF Boek ES
Energy & Fuels. vol. 25 (2), 503-508.  

DOI 10.1021/ef1010397

07-12-2010

Pore Scale Simulation of Flow in Porous Media Using Lattice-Boltzmann Computer Simulations
Boek E
SPE Annual Technical Conference and Exhibition. 

DOI 10.2118/135506-ms

19-09-2010

Spontaneous Imbibition in Nanopores of Different Roughness and Wettability
Stukan MR Ligneul P Crawshaw JP
Langmuir, American Chemical Society (Acs) vol. 26 (16), 13342-13352.  

DOI 10.1021/la101995t

23-07-2010

Lattice-Boltzmann studies of fluid flow in porous media with realistic rock geometries
Boek ES Venturoli M
Computers & Mathematics With Applications, Elsevier vol. 59 (7), 2305-2314.  

DOI 10.1016/j.camwa.2009.08.063

01-04-2010

Multi-scale simulation of asphaltene aggregation and deposition in capillary flow
Boek ES Headen TF
Faraday Discussions, Royal Society of Chemistry (Rsc) vol. 144, 271-284.  

DOI 10.1039/b902305b

01-01-2010

2009

Multi-scale Simulation and Experimental Studies of Asphaltene Aggregation and Deposition in Capillary Flow
Boek ES Wilson AD Padding JT Headen TF
Energy & Fuels. vol. 24 (4), 2361-2368.  

DOI 10.1021/ef9010059

21-12-2009

Recent Developments in the Deposition of Colloidal Asphaltene in Capillary Flow: Experiments and Mesoscopic Simulation
Wilson AD Boek ES Ladva HK
8th European Formation Damage Conference. 

DOI 10.2118/122197-ms

27-05-2009

Quantitative Molecular Representation of Asphaltenes and Molecular Dynamics Simulation of Their Aggregation
Boek ES Yakovlev DS
Energy & Fuels. vol. 23 (3), 1209-1219.  

DOI 10.1021/ef800876b

17-02-2009

Evidence for Asphaltene Nanoaggregation in Toluene and Heptane from Molecular Dynamics Simulations
Headen TF Boek ES
Energy & Fuels. vol. 23 (3), 1220-1229.  

DOI 10.1021/ef800872g

02-02-2009

Review of multi-scale particulate simulation of the rheology of wormlike micellar fluids
Padding JT Briels WJ Stukan MR
Soft Matter, Royal Society of Chemistry (Rsc) vol. 5 (22), 4367-4375.  

DOI 10.1039/b911329k

01-01-2009

2008

Small Angle Neutron Scattering (SANS and V-SANS) Study of Asphaltene Aggregates in Crude Oil
Headen TF Boek ES Stellbrink J
Langmuir, American Chemical Society (Acs) vol. 25 (1), 422-428.  

DOI 10.1021/la802118m

08-12-2008

Adsorption of a Sodium Ion on a Smectite Clay from Constrained Ab Initio Molecular Dynamics Simulations
Suter JL Boek ES
The Journal of Physical Chemistry C, American Chemical Society (Acs) vol. 112 (48), 18832-18839.  

DOI 10.1021/jp075946a

07-11-2008

Dynamics and rheology of wormlike micelles emerging from particulate computer simulations
Padding JT Boek ES
The Journal of Chemical Physics, Aip Publishing vol. 129 (7) 

DOI 10.1063/1.2970934

18-08-2008

Colloidal Asphaltene Deposition and Aggregation in Capillary Flow: Experiments and Mesoscopic Simulation
Boek ES Ladva HK Crawshaw JP Padding JT Leal GL Giacomin AJ
AIP Conference Proceedings. vol. 1027 (1), 273-275.  

DOI 10.1063/1.2964660

07-07-2008

Influence of system size and solvent flow on the distribution of wormlike micelles in a contraction-expansion geometry
Stukan MR Boek ES Padding JT
The European Physical Journal E, Springer Nature vol. 26 (1-2) 

DOI 10.1140/epje/i2007-10316-y

22-04-2008

Deposition of Colloidal Asphaltene in Capillary Flow: Experiments and Mesoscopic Simulation
Boek ES Ladva HK Crawshaw JP
Energy & Fuels, American Chemical Society (Acs) vol. 22 (2), 805-813.  

DOI 10.1021/ef700670f

01-03-2008

Flow of wormlike micelles in an expansion-contraction geometry
Stukan MR Padding JT Briels WJ
Soft Matter, Royal Society of Chemistry (Rsc) vol. 4 (4), 870-879.  

DOI 10.1039/b713498c

01-01-2008

2007

Flow of entangled wormlike micellar fluids: Mesoscopic simulations, rheology and μ-PIV experiments
Boek ES Padding JT Anderson VJ Briels WJ
Journal of Non-Newtonian Fluid Mechanics, Elsevier vol. 146 (1-3), 11-21.  

DOI 10.1016/j.jnnfm.2006.11.002

01-10-2007

Molecular Dynamics Simulations of Mixed Cationic/Anionic Wormlike Micelles
Yakovlev DS
Langmuir, American Chemical Society (Acs) vol. 23 (12), 6588-6597.  

DOI 10.1021/la063268y

04-05-2007

2006

Two-dimensional lattice-Boltzmann simulations of single phase flow in a pseudo two-dimensional micromodel
Venturoli M Boek ES
Physica a Statistical Mechanics and Its Applications, Elsevier vol. 362 (1), 23-29.  

DOI 10.1016/j.physa.2005.09.006

01-03-2006

CECAM Workshop on “Structure and Rheology of Self-Assembling and Aggregating Colloidal Suspensions: Theory, Simulation and Experiment”
Boek ES Padding JT
Applied Rheology. vol. 16 (1), 35-36.  

DOI 10.1515/arh-2006-0027

01-02-2006

Molecular order and disorder of surfactants in clay nanocomposites
Tambach TJ Boek ES
Physical Chemistry Chemical Physics, Royal Society of Chemistry (Rsc) vol. 8 (23), 2700-2702.  

DOI 10.1039/b601373b

01-01-2006

2005

Rheology of wormlike micellar fluids from Brownian and molecular dynamics simulations
Padding JT Boek ES
Journal of Physics Condensed Matter, Iop Publishing vol. 17 (45) 

DOI 10.1088/0953-8984/17/45/021

28-10-2005

Mechanical Properties of Surfactant Bilayer Membranes from Atomistic and Coarse-Grained Molecular Dynamics Simulations
Boek ES Padding JT Otter WKD
The Journal of Physical Chemistry B, American Chemical Society (Acs) vol. 109 (42), 19851-19858.  

DOI 10.1021/jp054372b

29-09-2005

Constitutive equations for extensional flow of wormlike micelles: stability analysis of the Bautista–Manero model
Boek ES Padding JT Anderson VJ Tardy PMJ
Journal of Non-Newtonian Fluid Mechanics, Elsevier vol. 126 (1), 39-46.  

DOI 10.1016/j.jnnfm.2005.01.001

01-02-2005

2004

Influence of shear flow on the formation of rings in wormlike micelles: A nonequilibrium molecular dynamics study
Padding JT
Physical Review E, American Physical Society (Aps) vol. 70 (3) 

DOI 10.1103/physreve.70.031502

01-09-2004

Moleculardynamics simulation of amphiphilic bilayer membranes and wormlike micelles: a multiscale modelling approach to the design of viscoelastic surfactant solutions
Boek ES Otter WKD Briels WJ
Philosophical Transactions of The Royal Society a Mathematical Physical and Engineering Sciences, The Royal Society vol. 362 (1821), 1625-1638.  

DOI 10.1098/rsta.2004.1399

02-06-2004

Structural and dynamical characterization of HeleShaw viscous fingering
Grosfils P Boon JP Chin J Boek ES
Philosophical Transactions of The Royal Society a Mathematical Physical and Engineering Sciences, The Royal Society vol. 362 (1821), 1723-1734.  

DOI 10.1098/rsta.2004.1398

02-06-2004

Evidence for diffusion-controlled recombination kinetics in model wormlike micelles
Padding JT
Epl (Europhysics Letters), Iop Publishing vol. 66 (5), 756-762.  

DOI 10.1209/epl/i2003-10246-4

01-06-2004

2003

Ab Initio Molecular Dynamics Study of the Hydration of a Sodium Smectite Clay
Boek ES Sprik M
The Journal of Physical Chemistry B, American Chemical Society (Acs) vol. 107 (14), 3251-3256.  

DOI 10.1021/jp0262564

19-03-2003

Lattice Boltzmann simulation of the flow of non-Newtonian fluids in porous media
Boek ES Chin J
International Journal of Modern Physics B. vol. 17 (1-2), 99-102.  

DOI 10.1142/s021797920301714x

20-01-2003

LATTICE BOLTZMANN SIMULATION OF THE FLOW OF NON-NEWTONIAN FLUIDS IN POROUS MEDIA
BOEK ES CHIN J
International Journal of Modern Physics B. vol. 17 (01n02), 99-102.  

DOI 10.1142/s021797920301714x

20-01-2003

Structure of Bilayer Membranes of Gemini Surfactants with Rigid and Flexible Spacers from MD Simulations
Yakovlev D
Lecture Notes in Computer Science, Springer Nature vol. 2658, 668-677.  

DOI 10.1007/3-540-44862-4_72

01-01-2003

2002

Molecular design of responsive fluids: molecular dynamics studies of viscoelastic surfactant solutions
Boek ES Jusufi A Löwen H
Journal of Physics Condensed Matter, Iop Publishing vol. 14 (40) 

DOI 10.1088/0953-8984/14/40/326

26-09-2002

Lattice Boltzmann simulation of the flow of binary immiscible fluids with different viscosities using the Shan-Chen microscopic interaction model
Chin J Boek ES
Philosophical Transactions of The Royal Society a Mathematical Physical and Engineering Sciences, The Royal Society vol. 360 (1792), 547-558.  

DOI 10.1098/rsta.2001.0953

15-03-2002

Novel non-exfoliated clay-nanocomposite materials by in situ co-polymerisation of intercalated monomers: a combinatorial discovery approach
Coveney PV Griffin JLW Whiting A
Molecular Simulation, Taylor & Francis vol. 28 (3), 295-316.  

DOI 10.1080/08927020290014394

01-03-2002

Ab initio molecular dynamics study of a model swelling smectite clay.
Sprik M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 223, U616-U616.  
01-01-2002

2001

Rheology of Dilute Suspensions of Hard Platelike Colloids
van der Kooij FM Boek ES Philipse AP
Journal of Colloid and Interface Science, Elsevier vol. 235 (2), 344-349.  

DOI 10.1006/jcis.2000.7336

01-03-2001

Molecular Modelling of The Mechanism of Action of Organic Clay-Swelling Inhibitors
Bains AS Boek ES Coveney PV Williams SJ
Molecular Simulation, Taylor & Francis vol. 26 (2), 101-145.  

DOI 10.1080/08927020108023012

01-02-2001

2000

Particulate Invasion From Drilling Fluids
Bailey L Boek ES Boassen T Selle OM Longeron DG
Society of Petroleum Engineers Journal, Society of Petroleum Engineers (Spe) vol. 5 (04), 412-419.  

DOI 10.2118/67853-pa

01-12-2000

Novel Approaches to Cross-linking High Molecular Weight Polysaccharides: Application to Guar-based Hydraulic Fracturing Fluids
Coveney PV de Silva H Gomtsyan A Whiting A
Molecular Simulation, Taylor & Francis vol. 25 (5), 265-299.  

DOI 10.1080/08927020008024503

01-10-2000

Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation
Kutter S Hansen J-P Sprik M
The Journal of Chemical Physics, Aip Publishing vol. 112 (1), 311-322.  

DOI 10.1063/1.480582

01-01-2000

1999

Explanation for the supersaturation dependence of the morphology of lysozyme crystals
Grimbergen RFP Boek ES Bennema P
Journal of Crystal Growth, Elsevier vol. 207 (1-2), 112-121.  

DOI 10.1016/s0022-0248(99)00352-8

01-11-1999

Particulate invasion from drilling fluids
Bailey L Boek E Jacques S Boassen T Selle O
Spe European Formation Damage Control Conference Proceedings, 471-480.  
01-01-1999

1998

Resolution Effects in Dissipative Particle Dynamics Simulations
Boek ES Van Der Schoot P
International Journal of Modern Physics C, World Scientific Publishing vol. 9 (08), 1307-1318.  

DOI 10.1142/s0129183198001187

01-12-1998

Computer simulation evidence for enthalpy driven dehydration of smectite clays at elevated pressures and temperatures
De Siqueira AVC Skipper NT Coveney PV Boek ES
Molecular Physics, Taylor & Francis vol. 95 (1), 123-123.  

DOI 10.1080/00268979809483139

01-09-1998

1997

Computer simulation evidence for enthalpy driven dehydration of smectite clays at elevated pressures and temperatures
DE SIQUEIRA AVC
Molecular Physics, Taylor & Francis vol. 92 (1), 1-6.  

DOI 10.1080/002689797170545

01-09-1997

Simulating the rheology of dense colloidal suspensions using dissipative particle dynamics
Boek ES Coveney PV van der Schoot P
Physical Review E, American Physical Society (Aps) vol. 55 (3), 3124-3133.  

DOI 10.1103/physreve.55.3124

01-03-1997

Simulating the rheology of dense colloidal suspensions using dissipative particle dynamics
Boek ES Coveney PV
Physical Review E vol. 55 (3), 3124-3133.  

DOI 10.1103/PhysRevE.55.3124

01-01-1997

1996

Computer simulation of rheological phenomena in dense colloidal suspensions with dissipative particle dynamics
Boek ES Coveney PV Lekkerkerker HNW
Journal of Physics Condensed Matter, Iop Publishing vol. 8 (47) 

DOI 10.1088/0953-8984/8/47/053

18-11-1996

A Robust Water Potential Parameterisation
Boek ES Coveney PV Williams SJ
Molecular Simulation, Taylor & Francis vol. 18 (3), 145-154.  

DOI 10.1080/08927029608024120

01-10-1996

1995

Molecular Modeling of Clay Hydration: A Study of Hysteresis Loops in the Swelling Curves of Sodium Montmorillonites
Boek ES Coveney PV Skipper NT
Langmuir, American Chemical Society (Acs) vol. 11 (12), 4629-4631.  

DOI 10.1021/la00012a008

01-12-1995

Monte Carlo Molecular Modeling Studies of Hydrated Li-, Na-, and K-Smectites: Understanding the Role of Potassium as a Clay Swelling Inhibitor
Boek ES Coveney PV
Journal of The American Chemical Society, American Chemical Society (Acs) vol. 117 (50), 12608-12617.  

DOI 10.1021/ja00155a025

01-12-1995

Analysis of morphology of crystals based on identification of interfacial structure
Liu XY Boek ES Briels WJ
The Journal of Chemical Physics, Aip Publishing vol. 103 (9), 3747-3754.  

DOI 10.1063/1.470053

01-09-1995

Prediction of crystal growth morphology based on structural analysis of the solid–fluid interface
Liu XY Boek ES Briels WJ
Nature, Springer Nature vol. 374 (6520), 342-345.  

DOI 10.1038/374342a0

01-03-1995

1994

Interfaces between a Saturated Aqueous Urea Solution and Crystalline Urea: A Molecular Dynamics Study
Boek ES Briels WJ
The Journal of Physical Chemistry, American Chemical Society (Acs) vol. 98 (6), 1674-1681.  

DOI 10.1021/j100057a022

01-02-1994

1993

Molecular dynamics simulations of aqueous urea solutions: Study of dimer stability and solution structure, and calculation of the total nitrogen radial distribution function G N( r )
Boek ES
The Journal of Chemical Physics, Aip Publishing vol. 98 (2), 1422-1427.  

DOI 10.1063/1.464306

15-01-1993

1992

Molecular-dynamics simulations of interfaces between water and crystalline urea
Boek ES Briels WJ Feil D
The Journal of Chemical Physics, Aip Publishing vol. 96 (9), 7010-7018.  

DOI 10.1063/1.462560

01-05-1992

1991

From wave function to crystal morphology: application to urea and alpha-glycine
Boek ES Feil D Briels WJ
Journal of Crystal Growth, Elsevier vol. 114 (3), 389-410.  

DOI 10.1016/0022-0248(91)90057-c

01-11-1991

1989

δ-electron spectroscopy, a tool to study the dynamics of heavy-ion collisions
Krämer M Blank B Boek E Ditzel E Kankeleit E Klotz-Engmann G Müntz C
Physical Review C, American Physical Society (Aps) vol. 40 (4), 1662-1676.  

DOI 10.1103/physrevc.40.1662

01-10-1989

1986

Reaction dynamics studied via positron and electron spectroscopy
Krieg R Boek E Gollerthan U Kankeleit E Krämer M
Physical Review C, American Physical Society (Aps) vol. 34 (2), 562-575.  

DOI 10.1103/physrevc.34.562

01-08-1986

1985

Strong Angular Momentum Effects in Near-Barrier Fusion Reactions
Haas B Duchêne G Beck FA Byrski T Gehringer C Merdinger JC Nourredine A Vivien JP et al.
Physical Review Letters, American Physical Society (Aps) vol. 54 (5), 398-401.  

DOI 10.1103/physrevlett.54.398

04-02-1985

1975

Hyperfine interactions of light nuclei recoil-implanted into iron
Bożek E Hrynkiewicz AZ Merdinger JC
Physical Review C, American Physical Society (Aps) vol. 12 (6), 1873-1877.  

DOI 10.1103/physrevc.12.1873

01-12-1975

1967

Analysis of morphology of crystals based on identification of interfacial structure
Liu XY Boek ES Briels WJ
Physics of Fluids vol. 10 (11), 3747-3754.  
01-12-1967

Grants of specific relevance to the Centre for Sustainable Engineering

Grants of specific relevance to the Centre for Sustainable Engineering

Aqualunar Challenge Prize - Runner-Up Prize
Edo Boek and Stoyan Smoukov
£50,000 Challenge Works
01-04-2025 - 31-12-2026

Combined foam fractionation and downflow filtration rig for PFAS removal and destruction
Edo Boek
£10,000 Mineral Technologies Inc
01-01-2024 - 31-12-2027

Utilisation of Synthetic Fuels for “Difficult-to-Decarbonise” Propulsion
Xi Jiang, Nader Karimi and Edo Boek
£436,930 EPSRC Engineering and Physical Sciences Research Council
01-08-2023 - 31-07-2026

---

Aqualunar Challenge
Edo Boek and Stoyan Smoukov
£28,439 Challenge Works
01-08-2024 - 31-03-2025

PAK UK Education Gateway Mobility Partnership for Faculty
Alan Drew, Maria Crespo-Ribadeneyra, Annalisa Bruno, Devis Di Tommaso, Edo Boek, Mahdieh Sadabadi, Paul Balcombe and Christopher Jones
£26,500 British Council
01-04-2023 - 30-06-2024

Research Group

PhD Students

• Hassan Al Radhawi
  Granular Imaging Analysis For Irregularly Shaped Particles Applied in Water Treatment Processes
• Ulvi Amirjanov
  Advanced Materials For Water Remediation
• Bustos Jimenez
  Enhanced Removal of Pfas From Water Resources Using Smart Materials, Advanced Filtration and Novel Foam Fractionation Methods
• Saeid Faraji
  Prevention of Phase-Separation of Corrosive Aqueous Acidic Solution Out of Liquid Carbon Dioxide
• Yiwei Gao
  Cultivation and Processing of Micro-Algae, in Space and on Earth, to Extract Proteins For Sustainable Food Applications
• Jesus Gonzalez Espinosa
  Improving The Quality of Drinking Water Using Liquid-Solid Fluidisation and Filtration Methods
• Chenyang Song
  A Comparative Study of Ammonia and Hydrogen Fuel Cells Using Life Cycle Assessment
• Rose Walker
  Kinetics of Reactions Between Impurities in Co2 Streams For Carbon Capture and Storage Operations

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