Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates

Influence of film thickness on the stability of free-standing Lennard-Jones fluid films

(2019) José L. Rivera et al.   JOURNAL OF CHEMICAL PHYSICS

Rotator phases in alkane systems: In bulk, surface layers and micro/nano-confinements

(2019) Diana Cholakova et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields

(2019) Konstantinos D. Papavasileiou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations

(2019) Maria Apostolopoulou et al.   Journal of Chemical Theory and Computation

Molecular Dynamics Simulation of n-Alkanes and CO2 Confined by Calcite Nanopores

(2018) Mirella S. Santos et al.   ENERGY & FUELS

Structural and dynamical properties predicted by reactive force fields simulations for four common pure fluids at liquid and gaseous non-reactive conditions

(2018) Tran Thi Bao Le et al.   MOLECULAR SIMULATION

Study of hydrogen bonding in ethanol-water binary solutions by Raman spectroscopy

(2018) Fabing Li et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Confinement-driven radical change in a sequence of rotator phases: a study on n-octacosane

(2018) Sujeet Dutta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water-wax behaviour in porous silica at low temperature Fischer-Tropsch conditions

(2018) Qingyuan Zheng et al.   APPLIED CATALYSIS A-GENERAL

Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation

(2017) Pauline Simonnin et al.   Journal of Chemical Theory and Computation

Subtle Effects of Aliphatic Alcohol Structure on Water Extraction and Solute Aggregation in Biphasic Water/n-Dodecane

(2017) Andrew W. Knight et al.   LANGMUIR

Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study

(2016) Luís F. M. Franco et al.   JOURNAL OF CHEMICAL PHYSICS

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

(2016) Othonas A. Moultos et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion in Homogeneous and in Inhomogeneous Media: A New Unified Approach

(2016) Luís Fernando Mercier Franco et al.   Journal of Chemical Theory and Computation

Molecular Simulation of n-Octacosane–Water Mixture in Titania Nanopores at Elevated Temperature and Pressure

(2016) Konstantinos D. Papavasileiou et al.   Journal of Physical Chemistry C

Segregation Structures and Miscellaneous Diffusions for Ethanol/Water Mixtures in Graphene-Based Nanoscale Pores

(2015) Mengyao Zhao et al.   Journal of Physical Chemistry C

Deactivation Behavior of Co/TiO2 Catalysts during Fischer–Tropsch Synthesis

(2015) Thomas O. Eschemann et al.   ACS Catalysis

β-silicon carbide as a catalyst support in the Fischer–Tropsch synthesis: Influence of the modification of the support by a pore agent and acidic treatment

(2014) José Antonio Díaz et al.   APPLIED CATALYSIS A-GENERAL

Local Structures of Methanol–Water Binary Solutions Studied by Soft X-ray Absorption Spectroscopy

(2014) Masanari Nagasaka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A review of advanced catalyst development for Fischer–Tropsch synthesis of hydrocarbons from biomass derived syn-gas

(2014) Hessam Jahangiri et al.   Catalysis Science & Technology

Co–Ru/SiC impregnated with ethanol as an effective catalyst for the Fischer–Tropsch synthesis

(2012) Benoit de Tymowski et al.   APPLIED CATALYSIS A-GENERAL

Cobalt Catalyzed Fischer–Tropsch Synthesis: Perspectives Opened by First Principles Calculations

(2012) Manuel Corral Valero et al.   CATALYSIS LETTERS

Structure and Properties of Water on the Anatase TiO2(101) Surface: From Single-Molecule Adsorption to Interface Formation

(2012) Zongyan Zhao et al.   Journal of Physical Chemistry C

Gas-to-liquids (GTL): A review of an industry offering several routes for monetizing natural gas

(2012) David A. Wood et al.   Journal of Natural Gas Science and Engineering

Silicon carbide foam composite containing cobalt as a highly selective and re-usable Fischer–Tropsch synthesis catalyst

(2011) Maxime Lacroix et al.   APPLIED CATALYSIS A-GENERAL

Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

(2011) Gabriela Guevara-Carrion et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of the Adsorption of Bone Morphogenetic Protein-2 on Surfaces with Medical Relevance

(2011) Tillmann Utesch et al.   LANGMUIR

Deactivation of cobalt based Fischer–Tropsch catalysts: A review

(2010) Nikolaos E. Tsakoumis et al.   CATALYSIS TODAY

Thermostating highly confined fluids

(2010) Stefano Bernardi et al.   JOURNAL OF CHEMICAL PHYSICS

Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water

(2010) Masato Sumita et al.   Journal of Physical Chemistry C

Direct Evidence of Water-Assisted Sintering of Cobalt on Carbon Nanofiber Catalysts during Simulated Fischer−Tropsch Conditions Revealed with in Situ Mössbauer Spectroscopy

(2010) G. Leendert Bezemer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combustion characteristics and emissions of Fischer–Tropsch diesel fuels in IC engines

(2010) S.S. Gill et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Slurry-Phase Fischer–Tropsch Synthesis Using Co/γ-Al2O3, Co/SiO2 and Co/TiO2: Effect of Support on Catalyst Aggregation

(2009) Jong-Hyeok Oh et al.   CATALYSIS LETTERS

Effect of structure and thermal properties of a Fischer–Tropsch catalyst in a fixed bed

(2009) Régis Philippe et al.   CATALYSIS TODAY

The “Hot-Solvent/Cold-Solute” Problem Revisited

(2008) M. Lingenheil et al.   Journal of Chemical Theory and Computation

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Short Hydrogen Bonds at the Water/TiO2 (Anatase) Interface

(2008) G. Mattioli et al.   Journal of Physical Chemistry C

Thermal interactions in nanoscale fluid flow: molecular dynamics simulations with solid–liquid interfaces

(2008) Bo Hung Kim et al.   Microfluidics and Nanofluidics

Anatase shows its reactive side

(2008) Annabella Selloni   NATURE MATERIALS

Water–methanol mixtures: topology of hydrogen bonded network

(2008) Imre Bakó et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS