Molecular Dynamics Study of Water Exchange between Inter-Sheet and Gel Pore in Cement Analogues

  • D. A. Faux, S.-H. P. Cachia, P. J. McDonald, J. S. Bhatt, N. C. Howlett, and S. V. Churakov, Model for the interpretation of nuclear magnetic resonance relaxometry of hydrated porous silicate materials, Phys. Rev. E 91, 032311 – Published 20 March 2015, 10.1103/PhysRevE.91.032311
  • Faux, DA, McDonald, P. J, Howlett, N. C., Bhatt, J. S Churakov, SV, "Nuclear magnetic resonance relaxometry of water in two and quasi-two dimensions", Physical Review E (Vol.87, No.6) 062309 (2013), URL:, 10.1103/PhysRevE.87.062309
  • J. S. Bhatt, P. J. McDonald, D. A. Faux, N. C. Howlett, S.V. Churakov, NMR relaxation parameters from molecular simulations of hydrated inorganic nanopores, Int. J. Quantum Chem., 114, 18, 1220-8 (2014) [PDF],
  • PhD Thesis
    Molecular Dynamics Simulations of Water Transport Properties and Magnetic Resonance Relaxation in Cement Nanopores, Serge-Henri Cachia [PDF]
  • N.C. Howlett, J.S. Bhatt, S-H.P.P. Cachia, P.J. McDonald, D.A. Faux, S.V. Churakov, Atomistic Modelling of Water Transport Dynamics in Cement, extended abstract for TRANSCEND Conference, 3-6 Nov, 2013 [PDF]