k Prof. W.J. Briels, Computational Dispersion Rheology, University of Twente

Wim Briels

Head of the group Computational Biophysics

Wim Briels
26-11-1949
Masters 1975
PhD 1980
e-mail:
w.j.briels@utwente.nl

Fields of interest: Computer simulations of condensed matter.

Projects:

Rheological properties of polymer liquids.
(Reinier Akkermans) (Johan Padding)
Sorption and diffusion in zeolites.
(Harald Tepper)
Reaction rates in condensed media.
(Wouter den Otter)
Crystal growth simulations.
(Harald Tepper) (Sonja Engels)
Simulation of fluidised beds.

Sorption and diffusion of solutes in polymer glasses and rubbers.

Lecture notes:

Theory of polymer dynamics || HTML || Postscript

Publications:

2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 |

R.L.C. Akkermans and W.J. Briels, Coarse-grained interactions in polymer melts: A variational approach, J. Chem. Phys., 115(13) 6210 (October 1, 2001). before |

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2007

A. van den Noort and W.J. Briels, Coarse-grained simulations of elongational viscosities, superposition rheology and shear banding in model core-shell systems, Macromol. Theory Simul., 16(8) 742 (October 25, 2007).
E.S. Boek, J.T. Padding, V.J. Anderson, W.J. Briels and J.P. Crawshaw, Flow of entangled wormlike micellar fluids: mesoscopic simulations, rheology and micro-PIV experiments, J. Non-Newtonian. Fluid Mech., 146(1-3) 11 (October 25, 2007).
P. Kindt and W.J. Briels, A single particle model to simulate the dynamics of entangled polymer melts, J. Chem. Phys., 127(13) 134901 (October 7, 2007).
A. van den Noort, W.K. den Otter and W.J. Briels, Coarse graining of slow variables in dynamic simulations of soft matter, Europhys. Lett., 80(2) 28003 (October, 2007).
R. Notman, W.K. den Otter, M.G. Noro, W.J. Briels and J. Anwar, The permeability enhancing mechanism of DMSO in ceramide bilayers simulated by molecular dynamics, Biophys.J., 93 2056 (September, 2007).
J.T. Padding and W.J. Briels, Ab-initio coarse-graining of entangled polymer systems, Nanoscience and technology series, () (2007).
J.T. Padding, W.K. den Otter and W.J. Briels, Computer simulations of wormlike micelles, Giant micelles; propterties and applications, () (November 16, 2007).
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2006
- S.A. Shkulipa, W.K. den Otter and W.J. Briels, Simulations of the dynamics of thermal undulations in lipid bilayers in the tensionless state and under stress, J. Chem. Phys. , 125 234905 (December 21, 2006).
- Y. Tao, W.K. den Otter and W.J. Briels, Shear viscosities and normal stress differences of rigid liquid-crystalline polymers, Macromolecules, 39(17) 5939 (August 22, 2006).
- Y. Tao, W.K. den Otter and W.J. Briels, Periodic orientational motions of rigid liquid-crystalline polymers in shear flow , J. Chem. Phys., 124 204902 (May 28, 2006).
- S.A. Shkulipa, W.K. den Otter and W.J. Briels, Thermal undulations of lipid bilayers relax by intermonolayer friction at sub-micrometer length scales, Phys. Rev. Lett., 96 178302 (May 5, 2006).
- J. Wohlert, W.K. den Otter, O. Edholm and W.J. Briels, Free energy of a trans-membrane pore calculated from atomistic molecular dynamics simulations, J. Chem. Phys. , 124 154905 (April 21, 2006).
- Y.Tao, W.K. den Otter, J.K.G. Dhont and W.J. Briels, Isotropic-nematic spinodals of rigid long thin rodlike colloids by event-driven Brownian dynamics simulations, J. Chem. Phys., 124 134906 (April 7, 2006).
- J.K.G. Dhont and W.J. Briels, Rod-like Brownian particles in shear flow, Soft Matter: Complex Colloidal Suspensions, 2 823 (Wiley-VCH, 2006).
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  2005
  - P. Kindt and W.J. Briels, Scaling of mesoscale simulations of polymer melts with the bare friction coefficient, J. Chem. Phys., 123 224903 (December 8, 2005).
  - Y. Tao, W.K. den Otter and W.J. Briels, Kayaking and Wagging of Rods in Shear Flow , Phys. Review Letters, 95 237802 (December 2, 2005).
  - J.T. Padding, E.S. Boek and W.J. Briels, Rheology of wormlike micellar fluids from Brownian and molecular dynamics simulations, J. Phys.: Condens. Matter, 17 S3347 (November 16, 2005).
  - E.S. Boek, J.T. Padding, W.K. den Otter and W.J. Briels, Mechanical properties of surfactant bilayer membranes from atomistic and coarse-grained molecular dynamics simulations, J. Phys. Chem. B, 109 19851 (October, 2005).
  - J.K.G. Dhont and W.J. Briels, Isotropic-nematic spinodal decomposition dynamics, Phys. Rev. E, 72 031404 (September 1, 2005).
  - S.A. Shkulipa, W.K. den Otter and W.J. Briels, Surface viscosity, diffusion and intermonolayer friction: simulating sheared amphiphilic bilayers , Biophys. J. , 89 823 (August, 2005).
  - Y. Tao, W.K. den Otter, J.T. Padding, D.K.G. Dhont and W.J. Briels, Brownian dynamics simulations of the self and collective rotational diffusion coefficients of rigid long thin rods, J. Chem. Phys. , 122 244903 (June 22, 2005).
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    2004
    - T.V. Tolpekina, W.K. den Otter and W.J. Briels, Nucleation free energy of pore formation in an amphiphilic bilayer studied by molecular dynamics simulations , J. Phys. Chem. , 121 12060 (December 15, 2004).
    - T.V. Tolpekina, W.K. den Otter and W.J. Briels, Simulations of stable pores in membranes - system size dependence and line tension, J. Chem. Phys. , 121 8014 (October 22, 2004).
    - W.J. Briels, P. Mulder and W.K. den Otter, Simulations of elementary processes in entangle wormlike micelles under tension: a kinetic pathway to Y-junctions and shear induced structures, J. Phys.: Condens. Matter , 16 S3965 (September 29 2004).
    - E.S. Boek, W.K. den Otter, W.J. Briels and D. Iakovlev, Molecular dynamics simulation of amphiphilic membranes and wormlike micelles: a multi-scale modelling approach to the design of visco-elastic surfactant solutions, Phil. Trans. Royal Soc. (London), 362(1821) 1625 (Augustus 15, 2004).
    - M.A.I. Schutyser, W.J. Briels and A. Rinzema, Combined discrete particle and continuum model predicting solid-state fermentation in a drum fermentor, Biotechnology and Bioengineering, 86(4) 405 (March 26, 2004).
    - J.T. Padding and W.J. Briels, A time-integrated estimate of the entanglement mass in polymer melts in agreement with the one determined by time-resolved measurements, J. Phys. Chem., 120 2996 (February 8, 2004).
    - C. Aleman, W.K. den Otter, T.V. Tolpekina and W.J. Briels, Impact of the solvent on the conformational isomerism of calix[4]arenes: a study based on continuum solvation models, J. Phys. Chem. B, 69(3) 951 (February 6, 2004).
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    2003
    - T.V. Tolpekina, W.K. den Otter and W.J. Briels, Influence of a captured solvent molecule on the isomerization rates of calixarenes , J. Phys. Chem. B, 107(51) 14476 (December 2, 2003).
    - M.A.I. Schutyser, W.J. Briels, A. Rinzema, R.M. Boom, Numerical simulation and PEPT measurements of a 3D conical helical-blade mixer: a high potential solids mixer for solid-state fermentation, Biotech. Bioeng., 84(1) 29 (October 5, 2003).
    - M.A.I. Schutyser, P. de Jagter, F.J. Weber, W.J. Briels, R.M. Boom, A. Rinzema Substrate aggregation due to aerial hyphae during discontinuously mixed solid-state fermentation with Aspergillus oryzae: Experiments and modeling, Biotech. Bioeng., 83(5) 503 (October 5, 2003).
    - W.K. den Otter, S.A. Shkulipa and W.J. Briels, Buckling and persistence length of an amphiphilic worm from molecular dynamics simulations, J. Chem. Phys., 119(119) 2363 (July 22, 2003).
    - J.T. Padding and W.J. Briels, Coarse-grained molecular dynamics simulations of polymer melts in transient and steady shear flow , J. Chem. Phys., 118 10276 (June 8, 2003).
    - M.A.I. Schutyser, F.J. Feber, W.J. Briels, et al., Heat and water transfer in a rotating drum containing solid substrate particles , Biotech. Bioeng., 82(5) 552 (June 5, 2003).
    - H.L. Tepper, S.M. Scheinhardt-Engels and W.J. Briels, Molecular dynamics calculations of melting rates with a novel order parameter. The diatomic Pa3 crystal., J. Chem. Phys., 118 8847 (May 15, 2003).
    - W.K. den Otter and W.J. Briels, The bending rigidity of an amphiphilic bilayer from equilibrium and nonequilibrium molecular dynamics , J. Chem. Phys., 118 4712 (March 8, 2003).
    - J.K.G. Dhont and W.J. Briels, Viscoelasticity of suspensions of long, rigid rods , Colloid Surface A, 213(2-3) 131 (February 12, 2003).
    - J.K.G. Dhont and W.J. Briels, Inhomogeneous suspensions of rigid rods in flow, J. Chem. Phys., 118 1466 (January 15, 2003).
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    2002
    - J.K.G. Dhont and W.J. Briels, Stresses in inhomogeneous suspensions, J. Chem. Phys., 117(13) 3992 (August 22, 2002).
    - M.A.I. Schutyser, F.J. Weber, W.J. Briels, R.M. Boom and A. Rinzema, Three-dimensional simulation of grain mixing in three different rotating drum designs for solid-state fermentation , Biotech. Bioeng, 79(3) 284 (June 6, 2002).
    - J.T. Padding and W.J. Briels, Time and length scales of polymer melts studied by coarse-grained molecular dynamics simulations , J. Chem. Phys., 117(13) 925 (July 8, 2002).
    - H.L. Tepper and W.J. Briels, Comments on the use of the Einstein equation for transport diffusion: Application to argon in AlPO4-5 , J. Chem. Phys., 116(13) 9464 (June 1, 2002).
    - H.L. Tepper and W.J. Briels, Crystal growth and interface relaxation rates from fluctuations in an equilibrium simulation of the Lennard-Jones (100) crystal-melt system , J. Chem. Phys., 116(13) 5186 (March 22, 2002).
    - W.J. Briels and R.L.C. Akkermans, Representations of coarse-grained potentials for polymer simulations , Mol. Sim., 28(13) 145 (January 1, 2002).
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    2001
    - M.A.I. Schutyser, J.T. Padding, F.J. Weber, W.J. Briels, A. Rinzema and R. Boom, Discrete particle simulations predicting mixing behavior of solid substrate particles in a rotating drum fermenter, Biotech. Bioeng., 75(6) 666 (December 20, 2001).
    - H.L. Tepper and W.J. Briels, Crystallization and melting in the Lennard-Jones system. Equilibration, relaxation and long-time dynamics of the moving interface,
    - R.L.C. Akkermans and W.J. Briels, Coarse-grained interactions in polymer melts: A variational approach, J. Chem. Phys., 115(13) 6210 (October 1, 2001).
    - J.T. Padding and W.J. Briels, Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of C₁₂₀H₂₄₂, J. Chem. Phys., 115(6) 2846 (August 8, 2001).
    - H.L. Tepper and W.J. Briels, Simulations of crystallization and melting at the fcc (100) interface: the crucial role of lattice imperfections, J. Cryst. Growth, 230(1-2) 270 (July 2001).
    - J.T. Padding and W.J. Briels, Zero-shear stress relaxation and long time dynamics of a linear polyethylene melt: A test of Rouse theory, J. Chem. Phys., 114(19) 8685 (May 15, 2001).
    - R.L.C. Akkermans and W.J. Briels, A structure-base coarse-grained model for polymer melts J.Chem.Phys. 114(.) (2001).
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    2000
    - J.P. Hoogenboom, H.L. Tepper, N.F.A. van der Vegt, and W.J. Briels, Transport diffusion of argon in AlPO4-5 from equilibrium molecular dynamics simulations, J.Chem.Phys. 113(16), 6875 (2000).
    - R.L.C. Akkermans and W.J. Briels, Coarse-grained dynamics of one chain in a polymer melt, J.Chem.Phys. 113(15), 6409 (2000).
    - W.K. den Otter and W.J. Briels, Free energy from molecular dynamics with multiple constraints, Mol.Phys. 98(12), 773-781 (2000).
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    1999
    - H.L. Tepper, J.P. Hoogenboom, N.F.A. van der Vegt, and W.J. Briels, Unidirectional diffusion of methane in AlPO4-5, J.Chem.Phys. 110, 11511 (1999).
    - N.F.A. van der Vegt, W.J. Briels, M. Wessling, and H. Strathmann, The sorption induced glass transition in amorphous glassy polymers, J.Chem.Phys. 110, 11061 (1999).
    - J.K.G. Dhont, M.P.B. van Bruggen, and W.J. Briels, Long-time self-diffusion of rigid rods at low concentrations: A variational approach, Macromolecules 32, 3809 (1999).
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    1998
    - W.K. den Otter and W.J.Briels, Solvent Effect on the Isomerization Rate of Calix(4)arene Studied by Molecular Dynamics Simulations, J.Am.Chem.Soc. 120, 13167 (1998).
    - N.F.A. van der Vegt, W.J. Briels, Efficient sampling of solvent free energies in polymers, J.Chem.Phys. 109, 7578 (1998).
    - W.K. den Otter and W.J.Briels, The calculation of free energy differences by constrained molecular dynamics simulations, J.Chem.Phys. 109, 4139 (1998).
    - R.L.C.Akkermans, S.Toxvaerd, and W.J.Briels, Molecular dynamics of polymer growth, J.Chem.Phys. 109, 2929 (1998).
    - B.P.B. Hoomans, J.A.M. Kuipers, W.J. Briels, W.P.M. van Swaaij, Comments on the paper "Numerical simulation of the gas-solid flow in a fluidized bed by combining discrete particle method with computational fluid dynamics" Studied by Molecular Dynamics Simulations, Chem. Eng. Sci. 53, 2645 (1998).
    - N.F.A.van der Vegt, W.J.Briels, M.Wessling, and H.Strathmann, A nonequilibrium simulation method to calculate tracer diffusion coefficents of small guest molecules in n-alkane liquids and polymers by means of NEMD simulations, J.Chem.Phys. 108, 9558 (1998).
    - W.P. van Hoorn, W.J. Briels, J.P.M. van Duynhoven, F.C.J.M. van Veggel, D.N. Reinhoudt, Conformational distribution of tetramethoxycalix[4]arenes by molecular modeling and NMR spectroscopy: A study of apolar solvation, J.Org.Chem. 63, 1299 (1998).
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    1997
    - W.J. Briels and H.L. Tepper, Crystal growth of the Lennard-Jones (100) surface by means of equilibrium and nonequilibrium molecular dynamics, Phys. Rev. Lett. 79, 5074 (1997).
    - W.K. den Otter and W.J. Briels, Molecular dynamics simulations of free energy and conformational transition rates of calix[4]arene in chloroform, J.Chem.Phys. 107, 4968 (1997).
    - W.J. Briels and F.T.H. Leuwerink, Diffusive motions in liquid 18-crown-6: A molecular dynamics study, J.Chem.Phys. 106, 8140 (1997).
    - W.K. den Otter and W.J. Briels, The reactive flux method applied to complex isomerization reactions: Using the unstable normal mode as a reaction coordinate , J.Chem.Phys. 106, 5494 (1997).
    - F.T.H. Leuwerink and W.J. Briels, Dielectric constant and structure of liquid 18-crown-6 calculated from molecular dynamics simulations, J. Phys. Chem. B 101, 1024 (1997).
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    before
    1. W.J.Briels and J.C. van Miltenburg, s-Triazine: Heat capacities between 130 and 380 K, the solid state transition, and the enthalpy of melting, J.Chem.Phys. 70 (1979), 1064.
    2. W.J.Briels, An expansion of the intermolecular energy in a complete set of symmetry-adapted functions; convergence of the series for methane-methane and adamantane-adamantane interactions, J.Chem.Phys. 73 (1980), 1850.
    3. W.J.Briels, A new type of cluster expansion and time-dependent adiabatic perturbation theory on finite and infinite lattices, J.Chem.Phys. 79 (1983), 969.
    4. W.J.Briels, J.Tennyson, M.Claessens, Th. van der Lee, and A. van der Avoird, Hindered internal rotations in van der Waals molecules and molecular crystals, Int.J.Quant.Chem. 23 (1983), 1091.
    5. A.P.J.Jansen, W.J.Briels, and A. van der Avoird, Ab initio description of large amplitude motions in solid N2 . I. Librons in the ordered alpha and gamma phases, J.Chem.Phys. 81 (1984), 3648.
    6. A. van der Avoird, W.J.Briels, and A.P.J.Jansen, Ab initio description of large amplitude motions in solid N2 . II. Librons in the alpha-phase and the alpha-beta phase transition, J.Chem.Phys. 81 (1984), 3658.
    7. W.J.Briels, A.P.J.Jansen, and A. van der Avoird, Ab initio description of large amplitude motions in solid N$_2$ . III. Libron - phonon coupling, J.Chem.Phys. 81 (1984), 4118.
    8. W.J.Briels, A.P.J.Jansen, and A. van der Avoird, Translational - rotational coupling in strongly anharmonic molecular crystals with orientational disorder, Journ. de Chim.Phys. 82 (1985), 125.
    9. W.J.Briels, A.P.J.Jansen, and A. van der Avoird, Dynamics of molecular crystals, Adv.Quant.Chem. 18 (1986), 131.
    10. W.J.Briels, The coulomb green's function in R and its relation to the harmonic oscillator in R , Int.J.Quant.Chem. 32 (1987), 349.
    11. C.G. de Kruif, W.J.Briels, R.P.May, and A.Vrij, Hard-sphere colloidal silica dispersions. The structure factor determined with SANS, Langmuir 4 (1988), 668.
    12. C.G. de Kruif, P.W.Rouw, W.J.Briels, M.H.G.Duits, A.Vrij and R.P.May, Adhesive hard-sphere colloidal dispersions. A small-angle neutron-scattering study of stickiness and the structure factor, Langmuir 5 (1989), 422.
    13. J. van Eerden, W.J.Briels, S.Harkema, and D.Feil, Potential of mean force by thermodynamic integration: molecular-dynamics simulation of decomplexation, Chem.Phys.Lett. 164 (1989), 370.
    14. C.Smits, W.J.Briels, J.K.G.Dhont, and H.N.W.Lekkerkerker, Influence of the stabilizing coating on the rate of crystallization of colloidal systems, Progr.Coll. & Polym.Sci. 79 (1989), 287.
    15. C.Smits, J.S.van Duijneveldt, J.K.G.Dhont, H.N.W.Lekkerkerker, and W.J.Briels, Effect of the stabilizing coating and the presence of free polymer on the rate of crystallization of colloidal systems, Phase Transitions 21 (1990), 21.
    16. E.S.Boek, D.Feil, W.J.Briels, and P.Bennema, From wave function to crystal morphology: application to urea and alpha-glycine, J.Cryst.Growth 114 (1991), 389.
    17. E.S.Boek, W.J.Briels, J van Eerden, and D.Feil, Molecular dynamics simulations of interfaces between water and crystalline urea, J.Chem.Phys. 96 (1992), 7010.
    18. E.S.Boek and W.J.Briels, Molecular dynamics simulations of aqueous urea solutions: study of dimer stability and solution structure, and calculation of the total nitrogen radial distribution function G(r), J.Chem.Phys. 98 (1993), 1422.
    19. C.Huiszoon and W.J.Briels, The static dipole polarizabilities of helium and molecular hydrogen by differential diffusion Monte Carlo, Chem.Phys.Lett. 203 (1993), 49.
    20. F.T.H.Leuwerink, S.Harkema, W.J.Briels, and D.Feil, Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: prediction of their conformations and comparison with data from the cambridge structural database, J.Comp.Chem. 14 (1993), 899.
    21. E.S.Boek, W.J.Briels, and D.Feil, Interfaces between saturated aqueous urea solution and crystalline urea: a molecular dynamics study, J.Phys.Chem. 98 (1994), 1674.
    22. R.Y. de Vries, W.J.Briels, and D.Feil, Novel treatment of the experimental data in the application of the maximum-entropy method to the determination of the electron-density distribution from X-ray experiments, Acta.Cryst. A50 (1994), 383.
    23. B.J.Palys, D.M.W. van den Ham, W.J.Briels and D.Feil, Resonance raman spectra of phthalocyanine monolayers on different supports. A normal mode analysis of zinc phthalocyanine by means of the MNDO method, J.Raman Spectr. 26 (1995), 63.
    24. X.Y.Liu, E.S.Boek, W.J.Briels, and P.Bennema, Prediction of crystal growth morphology based on structural analysis of the solid-fluid interface, Nature 374 (1995), 342.
    25. X.Y.Liu, E.S.Boek, W.J.Briels, and P.Bennema, Analysis of morphology of crystals based on identification of interfacial structure, J.Chem.Phys. 103 (1995), 3747.
    26. F.T.H.Leuwerink and W.J.Briels, The dipole moment of 18-crown- 6: molecular dynamics study of the structure and dynamics of the macrocycle in vacuo and in cyclohexane, J.Chem.Phys. 103 (1995), 4637.
    27. F.T.H.Leuwerink and W.J.Briels, Root-mean-square dipole moment and neutron scattering function of 18-crown-6 in cyclohexane: comparison of three potential models, J.Phys.Chem. 99 (1996), 16549.
    28. H.W.Brinkman, W.J.Briels, and H.Verweij, Molecular dynamics simulations of yttria-stabilized zirconia, Chem.Phys.Lett. 247 (1995), 386.
    29. B.P.B.Hoomans, J.A.M.Kuipers, W.J.Briels, and W.P.M. van Swaaij, Discrete particle simulation of bubble and slug formation in a two-dimensional gas-fluidised bed: a hard-sphere approach, Chem.Eng.Sci. 51 (1996), 99.
    30. R.Y. de Vries, W.J.Briels, D.Feil, G te Velde, and E.J. Baerends, Charge density study with the maximum entropy method on model data of silicon. A search for non-nuclear attractors, Can.J.Phys. 74 (1996),1054.
    31. R.Y. de Vries, W.J.Briels, and D.Feil, Critical analysis of non- nuclear electron density maxima and the maximum entropy method, Phys.Rev.Lett. 77 (1996), 1719.
    32. N.F.A van der Vegt, W.J.Briels, M.Wessling, and H.Strathmann, Free energy calculations of small molecules in dense amorphous polymers. Effect of initial guess configuration in molecular dynamics studies, J.Chem.Phys. 105 (1996), 8849.
    Computational Dispersion Rheology homepage

Wim Briels

Head of the group Computational Biophysics

Wim Briels 26-11-1949 Masters 1975 PhD 1980 e-mail: w.j.briels@utwente.nl

Fields of interest: Computer simulations of condensed matter.

Lecture notes:

Publications:

2007

2006

2005

2004

2003

2002

2001

2000

1999

1998

1997

before

Wim Briels
26-11-1949
Masters 1975
PhD 1980
e-mail:
w.j.briels@utwente.nl