Nanostructure and Nanomechanics of Cement: Polydisperse Colloidal Packing

E. Masoero, E. Del Gado, R.J.M. Pellenq, F.J. Ulm, S. Yip

Physical Review Letters 109 15 155503 (2012)

Set in stone? A perspective on the concrete sustainability challenge

K. Van Vliet, R. Pellenq, M.J. Buehler, J.C. Grossman, H. Jennings, F.J. Hulm, S. Yip

MRS Bulletin 37 4 395 (2012)

Structure and properties of nanoscale materials: theory and atomistic computer simulation

C. Bichara, P. Marsal, C. Mottet, R. Pellenq, F. Ribeiro, A. Saul, G. Tréglia, H.C. Weissker

International Journal of Nanotechnology 9 3-7 576-604 (2012)

Adsorption-Induced Deformation of Microporous Materials: Coal Swelling Induced by CO2-CH4 Competitive Adsorption

L. Brochard, M. Vandamme, R. Pellenq, T. Fen-chong

Langmuir 28 5 2659-2670 (2012)

An atomistic modelling of the porosity impact on UO(2) matrix macroscopic properties

A. Jelea, M. Colbert, F. Ribeiro, G. Tréglia, R.J.M. Pellenq

Journal of nuclear materials 415 2 210-216 (2011)

Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene

J.H. Los, C. Bichara, R.-J.-M. Pellenq

Physical Review B 84 8 085455 (2011)

Determination of the bulk melting temperature of nickel using Monte Carlo simulations : inaccuracy of extrapolation from cluster melting temperatures

J.H. Los, R.J.-M. Pellenq

Physical Review B 81 6 064112 (2010)

A realistic molecular model of cement hydrates

R.J.-M. Pellenq, A. Kushima, R. Shahsavari, K.J. Van Vliet, M.J. Buehler, S. Yip, F.J. Ulm

Proceedings of the National Academy of Sciences 106 38 16102-16107 (2009)

First-principles study of elastic constants and interlayer interactions of complex hydrated oxides : case study of Tobermorite and Jennite

R. Shahsavari, M.J. Buehler, R.J.-M. Pellenq, F.J. Ulm

Journal of the American Ceramic Society 92 10 2323-2330 (2009)

Intrusion and retraction of fluids in nanopores : effect of morphological heterogeneity

B. Coasne, A. Galarneau, F. Di Renzo, R.J-M. Pellenq

Journal of Physical Chemistry C 113 5 1953-1962 (2009)

Zinc oxide nanostructures confined in porous silicas

B. Coasne, A. Mezy, R.J-M. Pellenq, D. Ravot, J.C. Tedenac

Journal of the American Chemical Society 131 6 2185-2198 (2009)

Hydrogen storage enhanced in Li-doped carbon replica of zeolites : a possible route to achieve fuel cell demand

T. Roussel, C. Bichara, K.E. Gubbins, R.J.M. Pellenq

Journal of Chemical Physics 130 17 174717 (2009)

Simple phenomenological model for phase transitions in confined geometry.2.Capillary condensation/Evaporation in cylindrical mesopores

R.J.-M. Pellenq, B. Coasne, R.O. Denoyel, O. Coussy

Langmuir 25 3 1393-1402 (2009)

Molecular simulation of adsorption and intrusion in nanopores

B. Coasne, A. Galarneau, F. Di Renzo, R.J-M. Pellenq

Adsorption Journal of the International Adsorption Society 14 2-3 215-221 (2008)

Molecular simulations of water in hydrophobic microporous solids

R.-J.-M. Pellenq, T. Roussel, J. Puibasset

Adsorption Journal of the International Adsorption Society 14 4-5 733-742 (2008)

Strong physisorption site for H-2 in K- and Li-doped porous carbons

R.J.-M. Pellenq, F. Marinelli, J.D. Fuhr, F. Fernandez-alonso, K. Refson

Journal of Chemical Physics 129 22 224701 (2008)

Adsorption of simple fluid on silica surface and nanopore : effect of surface chemistry and pore shape

B. Coasne, F. Di Renzo, A. Galarneau, R.J. -M. Pellenq

Langmuir 24 14 7285-7293 (2008)

Grand Canonical Monte Carlo Simulation Study of Water Adsorption in Silicalite at 300 K

J. Puibasset, R.J.-M. Pellenq

Journal of Physical Chemistry C 112 6390-6397 (2008)

Molecular simulation of adsorption and intrusion in nanopores

B. Coasne, A. Galarneau, F. Di Renzo, R.J.-M. Pellenq

Adsorption 14 2-3 215-221 (2008)

Engineering the bonding scheme in C-S-H: the iono-covalent framework

R.J.M. Pellenq, N. Lequeux, H. Van Damme

Cement and Concrete Research 38 2 159-174 (2008)

Experimental and atomistic simulation study of the structural and adsorption properties of Faujasite zeolite-templated nanostructured carbon materialst

T. Roussel, A. Didion, R.J.M. Pellenq, R. Gadiou, C. Bichara, C. Vix-guterl

Journal of Physical Chemistry C 111 15863 (2007)

Effect of morphological defects on gas adsorption in nanoporous silicas

F. Renzo, R.J.M. Pellenq

Journal of Physical Chemistry C 111 15759 (2007)

Structure of narrow-diameter single-wall carbon nanotubes grown in AlPO4-5 zeolite

T. Roussel, R.J.M. Pellenq, C. Bichara

Physical Review B 76 235418 (2007)

Water confined in two mesoporous silica glasses: influence of temperature ion adsorption/desorption hystersis loop and fluid structure

J. Puibasset, R.J.M. Pellenq

European Physical Journal-special Topics 141 41 (2007)

Effect of Morphological Defects on Gas Adsorption in Nanoporous Silicas

B. Coasne, A. Galarneau, F. Di Renzo, R. J. M. Pellenq

Journal of Physical Chemistry C 111 43 15759-1577 (2007)

Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method

S.K. Jain, R.-J.-M. Pellenq, J.P. Pikunic, K.E. Gubbins

Langmuir 22 24 9942-9948 (2006)

Molecular modeling and adsorption properties of porous carbons

S.K. Jain, K.E. Gubbins, R.-J.-M. Pellenq, J.P. Pikunic

Carbon 44 12 2445-2451 (2006)

Testing the feasibility of using the Density Functional Theory route for pore size distribution calculations on ordered microporous carbons

T. Roussel, R.J.-M. Pellenq, J. Jagiello, M. Thommes, C. Bichara

Molecular Simulation 32 551-555 (2006)

Deuterium adsorption in single wall carbon nanotube doped with lithium and potassium: adsorption isotherms and in situ neutron diffraction

L. Duclaux, S. Los, P. Azais, R.J.M. Pellenq, Y. Breton, O. Isnard

Journal of Physics and Chemistry of Solids 67 5-6 1122-1126 (2006)

Gas Adsorption in Mesoporous Micelle-Templated Silicas: MCM-41, MCM-48, and SBA-15

B. Coasne, A. Galarneau, F. Di Renzo, R. J. M. Pellenq

Langmuir 22 11097 (2006)

Adsorption of Simple Gases in MCM-41 Materials: The Role of Surface Roughness

B. Coasne, F. R. Hung, R. J.-M. Pellenq, F. R. Siperstein, K. E. Gubbins

Langmuir 22 194 (2006)

Atomistic calculations of structural and elastic properties of serpentine minerals: the case of lizardite.

A.-L. Auzende, R.-J.-M. Pellenq, B. Devouard, A. Baronnet, O. Grauby

Physics and Chemistry of Minerals 33 4 266-275 (2006)

A thermodynamic and neutron scattering study of hydrogen adsorption in two mesoporous ordered carbons

T. Roussel, R.J.M. Pellenq, M. Bienfait, C. Vix-guterl, R. Gadiou, F. Beguin, M. Johnson

Langmuir 22 n°10 4614-4619 (2006)

Adsorption of sample gases in MCM-41 materials : the role of surface roughness

B. Coasne, F.R. Hung, R.J.M. Pellenq, F.R. Siperstein, K.E. Gubbins

Langmuir 22 194-202 (2006)

An experimental and mesoscopic lattice simulation study of styrene-butadiene latex-cement composites properties

O. Rozenbaum, R.J.M. Pellenq, H. Van Damme

Materials and Structures 38 467-478 (2005)

Selenium and carbon nanostructures in the pores of AlPO4-5

T. Roussel, C. Bichara, R.J.M. Pellenq

Adsorption Journal of the International Adsorption Society 11 709-714 (2005)

Low dimensionality and confining materials

R.J.P. Pellenq, H. Van Damme

Annales de Chimie - Science des Matériaux 30 4 327-328 (2005)

Ab initio calculations on hydrogen storage in porous carbons

O. Maresca, F. Marinelli, R.J.M. Pellenq, L. Duclaux, P. Azais, J. Conard

Annales de Chimie - Science des Matériaux 30 4 385-391 (2005)

Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation

S. Jain, J.P. Pikunic, R.J.M. Pellenq, K.E. Gubbins

Adsorption Journal of the International Adsorption Society 11 355-360 (2005)