Nanofluidics - Force Fields, Coarse-Graining:

  • A. Taqieddin, M. Heiranian and N. R. Aluru, ``Interfacial Properties of Water on Hydrogenated and Fluorinated Graphene Surfaces: Parametrization of Nonbonded Interactions'', The Journal of Physical Chemistry C, Vol. 124, No. 39, pp. 21467-21475, 2020. DOI: 10.1021/acs.jpcc.0c05951 [pdf file]; Supporting information [pdf file]

  • A. Moradzadeh and N. R. Aluru, ``Molecular Dynamics Properties without the Full Trajectory: A Denoising Autoencoder Network for Properties of Simple Liquids'', Journal of Physical Chemistry Letters, Vol. 10, No. 24, pp. 7568-7576, 2019. DOI: 10.1021/acs.jpclett.9b02820 [pdf file]; Supporting information [pdf file]

  • A. Moradzadeh and N. R. Aluru, ``Transfer-Learning-Based Coarse-Graining Method for Simple Fluids: Toward Deep Inverse Liquid-State Theory'', Journal of Physical Chemistry Letters, Vol. 10, No. 6, pp. 1242-1250, 2019. DOI: 10.1021/acs.jpclett.8b03872 [pdf file]; Supporting information [pdf file]

  • M. H. Motevaselian, S. Y. Mashayak, and N. R. Aluru, ``Extended coarse-grained dipole model for polar liquids: Application to bulk and confined water'', Physical Review E, Vol. 98, No. 5, Art. No. 052135, 2018. DOI: 10.1103/PhysRevE.98.052135 [pdf file]

  • A. Moradzadeh, M. H. Motevaselian, S. Y. Mashayak and N. R. Aluru, ``Coarse-Grained Force Field for Imidazolium-Based Ionic Liquids'', Journal of Chemical Theory and Computation, Vol. 14, No. 6, pp. 3252-3261, 2018. DOI: 10.1021/acs.jctc.7b01293 [pdf file]; Supporting information [pdf file]

  • S. Mashayak, L. Miao and N. R. Aluru, ``Integral equation theory based direct and accelerated systematic coarse-graining approaches'', Journal of Chemical Physics, Vol. 148, No. 21, Art. No. 214105, 2018. DOI: 10.1063/1.5020321 [pdf file]

  • M. Heiranian, Y. Wu and N. R. Aluru, ``Molybdenum disulfide and water interaction parameters'', Journal of Chemical Physics, Vol. 147, No. 10, Art. No. 104706, 2017. DOI: 10.1063/1.5001264 [pdf file]

  • T. Sanghi, R. Bhadauria and N. R. Aluru, ``Memory effects in nanoparticle dynamics and transport'', Journal of Chemical Physics, Vol. 145, No. 13, Art. No. 134108, 2016. [pdf file]

  • Y. Wu, L. K. Wagner and N. R. Aluru, ``Hexagonal boron nitride and water interaction parameters'', Journal of Chemical Physics, Vol. 144, No. 16, Art. No. 164118, 2016. [pdf file]; Supporting information [pdf file]

  • S. Y. Mashayak, M. N. Jochum, K. Koschke, N. R. Aluru, V. Ruhle and C. Junghans, ``Relative entropy and optimization-driven coarse-graining methods in VOTCA'', PLoS ONE, Vol. 10, No. 7, pp. e0131754, 2015. [pdf file]

  • Y. Wu, L. K. Wagner and N. R. Aluru, ``The interaction between hexagonal boron nitride and water from first principles'', Journal of Chemical Physics, Vol. 142, No. 23, Art. No. 234702, 2015. [pdf file]

  • Y. Wu and N. R. Aluru, ``Graphitic carbon-water nonbonded interaction parameters'', Journal of Physical Chemistry B, Vol. 117, No. 29, pp. 8802-8813, 2013. [pdf file]

  • S. Y. Mashayak and N. R. Aluru, ``Thermodynamic state-dependent structure-based coarse-graining of confined water'', Journal of Chemical Physics, Vol. 137, No. 21, Art. No. 214707, 2012. [pdf file]

  • S. Y. Mashayak and N. R. Aluru, ``Coarse-grained potential model for structural prediction of confined water'', Journal of Chemical Theory and Computation, Vol. 8, No. 5, pp. 1828-1840, 2012. [pdf file]

  • T. Sanghi and N. R. Aluru, ``Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments'', Journal of Chemical Physics, Vol. 136, No. 2, Art. No. 024102, 2012. [pdf file]

  • T. Sanghi and N. R. Aluru, ``A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids'', Journal of Chemical Physics, Vol. 132, No. 4, Art. No. 044703, 2010. [pdf file]

  • J.H. Park and N. R. Aluru, ``Temperature-dependent wettability on a titanium dioxide surface'', Molecular Simulation, Vol. 35, No. 1-2, pp. 31-37, 2009. [pdf file]

  • C. Y. Won, S. Joseph and N. R. Aluru, ``Effect of quantum partial charges on the structure and dynamics of water in single-walled carbon nanotubes'', Journal of Chemical Physics, Vol. 125, No. 11, Art. No. 114701, 2006. [pdf file]