Vlad Sokhan

Computational Scientist

Strong interest in developing and applying novel simulation methods across wide spectrum of CCP5 problems. With broad background in Statistical Physics and Molecular Modelling my expertisde includes development of new methods and force field parameterisation, better schemed for free energy estimation, application of multiscale, quantum/classical and nonequilibrium simulations to solve various problems in Materials Modelling.

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Invited papers
  1. A. P. Jones, J. Crain, F. S. Cipcigan, V. P. Sokhan, M. Modani, G. J. Martyna, “Electronically coarse-grained molecular dynamics using quantum Drude oscillators” (Special Issue: In Honour of Professor Giovanni Ciccotti) Mol. Phys. 111, 3465 (2013).
  2. V. P. Sokhan, D. J. Tildesley, “The free surface of water: molecular orientation, surface potential and nonlinear susceptibility” (Molecular Physics Lecture) Mol. Phys. 92, 625 (1997).
Journal publications
  1. F. S. Cipcigan, V. P. Sokhan, J. Crain, G. J. Martyna, “Structural and electronic reorganisation at the limits of liquid water” (2016, in preparation for PNAS).
  2. V. P. Sokhan, A. Jones, F. Cipcigan, J. Crain, G. J. Martyna, “Signature properties of water: Their molecular electronic origins” PNAS 112(20), 6341 (2015).
  3. V. P. Sokhan, A. Jones, F. S. Cipcigan, J. Crain, and G. J. Martyna, “Molecular-scale remnants of the liquid-gas transition in supercritical water” Phys. Rev. Lett. 115, 117801 (2015).
  4. F. S. Cipcigan, V. P. Sokhan, A. P. Jones, J. Crain, G. J. Martyna, “Hydrogen bonding and molecular orientation at the liquid–vapour interface of water” PCCP 17, 8660–8669 (2015).
  5. A. Jones, F. Cipcigan, V. P. Sokhan, J. Crain, G. J. Martyna, “Electronically coarse-grained model for water” Phys. Rev. Lett. 110, 227801 (2013).
  6. A. Jones, J. Crain, V. P. Sokhan, T. W. Whitfield, G. J. Martyna, “Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation” Phys. Rev. B 87, 144103 (2013).
  7. V. P. Sokhan, N. Quirke, “Slip coefficient in nanoscale pore flow” Phys. Rev. E 78, 015301 (2008).
  8. V. P. Sokhan, N. Quirke, J. Greenwood, “Viscous drag forces in gas operated pressure balances” Mol. Sim. 31, 535 (2005).
  9. V. P. Sokhan, N. Quirke, “Interfacial friction and collective diffusion in nanopores” Mol. Sim. 30, 217 (2004).
  10. V. P. Sokhan, D. Nicholson, N. Quirke, “Transport properties of nitrogen in single walled carbon nanotubes” J. Chem. Phys. 120, 3855 (2004).
  11. V. P. Sokhan, D. Nicholson, N. Quirke, “Fluid flow in nanopores: Accurate boundary conditions for carbon nanotubes” J. Chem. Phys. 117, 8531 (2002).
  12. V. P. Sokhan, D. Nicholson, N. Quirke, “Fluid flow in nanopores: An examination of hydrodynamic boundary conditions” J. Chem. Phys. 115, 3878 (2001).
  13. V. P. Sokhan, D. Nicholson, N. Quirke, “Phonon spectra in model carbon nanotubes” J. Chem. Phys. 113, 2007 (2000).
  14. V. P. Sokhan, “The chemical potential of dense liquids by the coupled test particle method” Mol. Sim. 19, 181 (1997).
  15. V. P. Sokhan, D. J. Tildesley, “Molecular dynamics simulation of the non-linear optical susceptibility at the phenol/water/air interface” Far. Disc. 104, 193 (1996).
  16. E.S. Kryachko, V.P. Sokhan, “Soliton model for collective proton transfer in extended realistic hydrogen-bonded systems” Proc. Roy. Soc. A 439, 211 (1992).
Peer-reviewed Conference Proceedings
  1. F. S. Cipcigan, V. P. Sokhan, J. Crain, and G. J. Martyna “Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed”, J. Comp. Phys. 326, 222 (2016).
  2. V. P. Sokhan, “Atomistic modelling in metrology: algorithms and current challenges”, PAMM 7, 1150307 (2007).
  3. E. S. Kryachko and V. P. Sokhan, “The concept of soliton-carrier collective variable for proton-transfer in extended hydrogen-bonded systems – overview” in “Proton Transfer in Hydrogen-Bonded Systems” NATO ASI Ser B 291, 105 (1992).
Other publications
  1. T. J. Esward and V. P. Sokhan, “Mathematical modelling for metrology at the nanoscale” NPL Report DEM-ES 005 (2006).
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