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]