Search results for: Edo S. Boek

Items from 1 to 20 out of 20 results

article

Changes in the Interlayer Structure and Thermodynamics of Hydrated Montmorillonite Under Basin Conditions: Molecular Simulation Approaches

Jinhong Zhou, Xiancai Lu, Edo S. Boek

Clays and Clay Minerals > 2016 > 64 > 4 > 503-511

Interlayer swelling of hydrated montmorillonite is an important issue in clay mineralogy. Although the swelling behavior of montmorillonite under ambient conditions has been investigated comprehensively, the effects of basin conditions on the hydration and swelling behaviors of montmorillonite have not been characterized thoroughly. In the present study, molecular dynamics simulations were employed...

article

Capillary filling and Haines jump dynamics using free energy Lattice Boltzmann simulations

Ioannis Zacharoudiou, Edo S. Boek

Advances in Water Resources > 2016 > 92 > C > 43-56

We investigate numerically the dynamics of capillary filling and Haines jump events using free energy Lattice Boltzmann (LB) simulations. Both processes are potentially important multi-phase pore-scale flow processes for geological CO₂ sequestration and oil recovery. We first focus on capillary filling and demonstrate that the numerical method can capture the correct dynamics in the limit of long...

chapter

Structure of Bilayer Membranes of Gemini Surfactants with Rigid and Flexible Spacers from MD Simulations

Dmitry Yakovlev, Edo S. Boek

Lecture Notes in Computer Science > Computational Science — ICCS 2003 > Poster Papers > 668-677

Molecular Dynamics simulations were performed for 9×9 bilayers formed by gemini surfactants p-[C ₁₉ H ₃₉ N ⁺(CH ₃)₂ CH ₂]₂ C ₆ H ₄ · 2Cl- or [C ₁₉ H ₃₉ N ⁺(CH ₃)₂ CH ₂]₂ CH(OH) ·2Cl- with rigid...

article

A comparison study of multi-component Lattice Boltzmann models for flow in porous media applications

Jianhui Yang, Edo S. Boek

Computers and Mathematics with Applications > 2013 > 65 > 6 > 882-890

A comparison study of three different multi-component Lattice Boltzmann models is carried out to explore their capability of describing binary immiscible fluid systems. The Shan–Chen pseudo potential model, the Oxford free energy model and the colour gradient model are investigated using the multi-relaxation time scheme (MRT) algorithm to study the flow of binary immiscible fluids. We investigate...

article

Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations

James L. Suter, Michiel Sprik, Edo S. Boek

Geochimica et Cosmochimica Acta > 2012 > 91 > Complete > 109-119

Ab initio Molecular dynamics have been performed to study the free energy of adsorption of alkali atoms onto smectite clay surfaces and to identify the most favourable region in the interlayer for the cations. This is achieved by potential of mean force calculations using a constraint method to determine the lowest free energy configurations of lithium, potassium and sodium beidellite and sodium montmorillonite...

article

Error analysis and correction for Lattice Boltzmann simulated flow conductance in capillaries of different shapes and alignments

Ankush Sengupta, Paul S. Hammond, Daan Frenkel, Edo S. Boek

Journal of Computational Physics > 2012 > 231 > 6 > 2634-2640

We study the relative error in conductance calculations, for simulated flow of a single component single phase fluid through a capillary in three dimensions, by the Lattice Boltzmann (LB) method with bounce-back boundary conditions. The relative error with respect to analytical results for capillary cross-sections of circular, triangular and square shapes are calculated as a function of the cross-section...

article

Deep Bed Filtration Modelling of Formation Damage Due to Particulate Invasion from Drilling Fluids

Edo S. Boek, Christopher Hall, Philippe M. J. Tardy

Transport in Porous Media > 2012 > 91 > 2 > 479-508

A Deep Bed Filtration model has been developed to quantify the effect of solids invasion from drilling fluids on the permeability of rock formations. The calculated particle-trapping profiles are compared directly with experimental profiles from scanning electron microscopy and synchrotron X-ray diffraction tomography mapping. The computed permeability reduction as a consequence of particle invasion...

article

Modeling Permeability Impairment in Porous Media due to Asphaltene Deposition under Dynamic Conditions

Kazeem A. Lawal, Velisa Vesovic, Edo S. Boek

Energy & Fuels > 2011 > 25 > 12 > 5647 - 5659

article

Potential of Mean Force Calculation from Molecular Dynamics Simulation of Asphaltene Molecules on a Calcite Surface ^†

Thomas F. Headen, Edo S. Boek

Energy & Fuels > 2011 > 25 > 2 > 499 - 502

article

Molecular Dynamics Simulations of Asphaltene Aggregation in Supercritical Carbon Dioxide with and without Limonene ^†

Thomas F. Headen, Edo S. Boek

Energy & Fuels > 2011 > 25 > 2 > 503 - 508

article

Spontaneous Imbibition in Nanopores of Different Roughness and Wettability

Mikhail R. Stukan, Patrice Ligneul, John P. Crawshaw, Edo S. Boek

Langmuir > 2010 > 26 > 16 > 13342 - 13352

article

Multi-scale Simulation and Experimental Studies of Asphaltene Aggregation and Deposition in Capillary Flow ^†

Edo S. Boek, Alexander D. Wilson, Johan T. Padding, Thomas F. Headen, more

Energy & Fuels > 2010 > 24 > 4 > 2361 - 2368

article

Lattice-Boltzmann studies of fluid flow in porous media with realistic rock geometries

Edo S. Boek, Maddalena Venturoli

Computers and Mathematics with Applications > 2010 > 59 > 7 > 2305-2314

We present results of lattice-Boltzmann simulations to calculate flow in realistic porous media. Two examples are given for lattice-Boltzmann simulations in two- and three-dimensional (2D and 3D) rock samples. First, we show lattice-Boltzmann simulation results of the flow in quasi-two-dimensional micromodels. The third dimension was taken into account using an effective viscous drag force. In this...

article

Evidence for Asphaltene Nanoaggregation in Toluene and Heptane from Molecular Dynamics Simulations ^†

Thomas F. Headen, Edo S. Boek, Neal T. Skipper

Energy & Fuels > 2009 > 23 > 3 > 1220 - 1229

article

Quantitative Molecular Representation of Asphaltenes and Molecular Dynamics Simulation of Their Aggregation ^†

Edo S. Boek, Dmitry S. Yakovlev, Thomas F. Headen

Energy & Fuels > 2009 > 23 > 3 > 1209 - 1219

article

Small Angle Neutron Scattering (SANS and V-SANS) Study of Asphaltene Aggregates in Crude Oil

Thomas F. Headen, Edo S. Boek, Jörg Stellbrink, Ulrich M. Scheven

Langmuir > 2009 > 25 > 1 > 422 - 428

article

Deposition of Colloidal Asphaltene in Capillary Flow: Experiments and Mesoscopic Simulation ^†

Edo S. Boek, Hemant K. Ladva, John P. Crawshaw, Johan T. Padding

Energy & Fuels > 2008 > 22 > 2 > 805 - 813

article

Molecular Dynamics Simulations of Mixed Cationic/Anionic Wormlike Micelles

Dmitry S. Yakovlev, Edo S. Boek

Langmuir > 2007 > 23 > 12 > 6588 - 6597

article

Two-dimensional lattice-Boltzmann simulations of single phase flow in a pseudo two-dimensional micromodel

Maddalena Venturoli, Edo S. Boek

Physica A: Statistical Mechanics and its Applications > 2006 > 362 > 1 > 23-29

We compare two-dimensional and three dimensional lattice-Boltzmann (LB) simulations of fluid flow in a pseudo-2D micromodel used in experimental work. We show that 2D LB simulations can be used to compute the average velocity field in 3D systems in which the third dimension is small compared with the other two dimensions, and where the velocity component along the third dimension is zero. Correct...

article

Rheology of Dilute Suspensions of Hard Platelike Colloids

Felix M. van der Kooij, Edo S. Boek, Albert P. Philipse

Journal of Colloid And Interface Science > 2001 > 235 > 2 > 344-349

The concentration dependence of the viscosity is studied for suspensions of approximately hard, i.e., short-range repulsive, platelets. We combine rheological measurements on suspensions of sterically stabilized platelike colloids with dissipative particledynamics simulation for disks. This yields, for the first time, results for the intrinsic viscosity of (nearly) hard plate suspensions, as well...

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