CAE/CFD Automation, CFD, FEA, Process Modeling, Reservoir Simulation, Molecular Modeling

Molecular Modeling: Publications

Elina Ploshnik, Karol M. Langner, Amit Halevi, Meirav Ben-Lulu, Axel H. E. Müller, Johannes G. E. M. Fraaije, G. J. Agur Sevink, and Roy Shenhar, Hierarchical Structuring in Block Copolymer Nanocomposites through Two Phase-Separation Processes Operating on Different Time Scales, Advanced Functional Materials 2013, 23, pp 4215-42263.

Marten Buijse, Kunj Tandon, Shekhar Jain, Amit Jain, Jan-Willem Handgraaf, and Johannes G.E.M. Fraaije, Accelerated Surfactant Selection for EOR Using Computational MethodsSPE Enhanced Oil Recovery Conference, 2-4 July 2013, Malaysia, 165268-MS.

G. J. A. Sevink, M. Charlaganov and J. G. E. M. Fraaije, Coarse-grained hybrid simulation of liposomes, Soft Matter 2013, 9, pp 2816-2831 .

Johannes G.E.M. Fraaije, Kunj Tandon,  Shekhar Jain,  Jan-Willem Handgraaf and Marten Buise, Method of Moments for Computational Microemulsion Analysis and Prediction in Tertiary Oil Recovery, Langmuir 2013, 29, pp 2136-2151.

Karol M. Langner and G. J. A. Sevink, Mesoscale modeling of block copolymer nanocomposites, Soft Matter 2012, 8, pp. 5102-5118.

Klaas Remerie, Jan Groenewold, Morphology formation in polypropylene impact copolymers under static melt conditions: A simulation study, Journal of Applied Polymer Science 2012, 125, pp. 212-223.

Hary L. Razafindralambo, Aurore Richel, Michel Paquot, Laurence Lins, and Christophe Blecker, Liquid Crystalline Phases Induced by the Hydroxyl Group Stereochemistry of Amphiphilic Carbohydrate Bicatenary Derivatives, Journal of Physical Chemistry B 2012, 116, pp 3998–4005.

Paola Posocco, Cristina Gentilini, Silvia Bidoggia, Alice Pace, Paola Franchi, Marco Lucarini, Maurizio Fermeglia, Sabrina Pricl, and Lucia Pasquato, Self-Organization of Mixtures of Fluorocarbon and Hydrocarbon Amphiphilic Thiolates on the Surface of Gold Nanoparticles, ACS Nano 2012, 6, pp 7243–7253.

Leslie R. Farris, Melisenda J. McDonald,Computational analysis of non-covalent polymer–protein interactions governing antibody orientationAnalytical and Bioanalytical Chemistry 2012, 402, pp 1731-1736.

Marten Buijse, Kunj Tandon, Shekhar Jain, Jan-Willem Handgraaf, and Johannes G.E.M. Fraaije, Surfactant Optimization for EOR using Advanced Chemical Computational MethodsSPE Improved Oil Recovery Symposium, 14-18 April 2012, Tulsa, Oklahoma, USA, 154212-MS.

Francesca Lugli, Emiliano Brini and Francesco Zerbetto, Shape Governs the Motion of Chemically Propelled Janus Swimmers, Journal of Physical Chemistry C 2012, 116, pp 592-598.

Siegfried Höfinger, Manuel Melle-Franco, Tommaso Gallo, Andrea Cantelli, Matteo Calvaresi, José A.N.F. Gomes and Francesco Zerbetto, A computational analysis of the insertion of carbon nanotubes into cellular membranes, Biomaterials 2011, 32, pp 7079-7085.

Rafiqul A. Tarefder and Iffat R. Arisa, Molecular Dynamic Simulations for Determining Change in Thermodynamic Properties of Asphaltene and Resin Because of Aging, Energy & Fuels 2011, 25, pp 2211-2222.

Jan-Willem Handgraaf, Ruben Serral Gracia, Shyamal K. Nath, Zhong Chen, Shih-Hung Chou, Richard B. Ross, Nate E. Schultz, and Johannes G. E. M. Fraaije, A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces, Macromolecules 2011, 44, pp. 1053-1061.

Johannes G. E. M. Fraaije, Shyamal K. Nath, Klaas Remerie, and Jan Groenewold, Phase Evolution Theory for Polymer Blends with Extreme Chemical Dispersity: Parameterization of DDFT Simulations and Application to Poly(propylene) Impact Copolymers, Macromolecular Theory and Simulations 2011, 20, pp 133-145.

Jun-Bo Xu, Sheng-Fei Zhang , Hao Wu, Yue-Hong Zhao, and Hao Wen, Mesoscopic Simulation of Aggregate Structure and Stability of Heavy Crude Oil by GPU accelerated DPDEnergy Chemical Engineering Transactions 2011, 24, pp. 1531-1536.


Hao Wu, Junbo Xu, Shengfei Zhang and Hao Wen, GPU Accelerated Dissipative Particle Dynamics with Parallel Cell-list Updating, EIT Journal of Adaptive & Dynamic Computing 2011, pp. 26-32.

Sheng-Fei Zhang, Li-Li Sun, Jun-Bo Xu, Hao Wu, and Hao Wen, Aggregate Structure in Heavy Crude Oil: Using a Dissipative Particle Dynamics Based Mesoscale Platform, Energy & Fuels 2010, 24, pp 4312-4326.

Jan Groenewold and Klaas Remerie, Size-Dependent Interfacial Tension of Polymer Blends with Broad Composition Polydispersity, Macromolecular Theory and Simulations 2010, 19, pp 370-377.

Radovan Toth, Dirk-Jan Voorn, Jan-Willem Handgraaf, Johannes G.E.M. Fraaije, Maurizio Fermeglia, Sabrina Pricl, and Paola Posocco, Multiscale Computer Simulation Studies of Water-Based Montmorillonite/Poly(ethylene oxide) Nanocomposites, Macromolecules 2009, 42, pp 8260-8270.

Matteo Calvaresi, Marco Dallavalle, and Francesco Zerbetto, Wrapping Nanotubes with Micelles, Hemimicelles, and Cylindrical Micelles, Small 2009, 5, pp 2191 – 2198.

Giulio Scocchi, Paola Posocco, Jan-Willem Handgraaf, Johannes G.E.M. Fraaije, Maurizio Fermeglia, and Sabrina Pricl, A Complete Multiscale Modelling Approach for Polymer-Clay Nanocomposites, Chemistry, A European Journal 2009, 15, pp 7586-7592.

Paola Posocco, Giovanni Maria Pavan, Giulio Scocchi, Jan-Willem Handgraaf, Anastasia Malek, Marek Maly, Maurizio Fermeglia, Johannes G.E.M. Fraaije, Carlo V. Catapano, Andrea Danani, and Sabrina Pricl, Base Invaders. Coupling Experiments and Multiscale Modeling of Dendrimer-Based siRNA Delivery Agents, Advances in Science and Technology 2008, 57, pp 154-159.

Andriy V. Kyrylyuk, Fiona H. Case, and Johannes G.E.M. Fraaije, Property Prediction and Hybrid Modeling for Combinatorial Materials, QSAR & Combinatorial Science 2005, 24, pp 131-137.

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