Sorption, Structure and Dynamics of CO2 and Ethane in Silicalite at High Pressure: A Combined Monte Carlo and Molecular Dynamics Simulation Study

Effect of molecular shape on rotation under severe confinement

(2018) I. Dhiman et al.   CHEMICAL ENGINEERING SCIENCE

Effects of Confinement and Pressure on the Vibrational Behavior of Nano-Confined Propane

(2018) Siddharth Gautam et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Influence of molecular shape on self-diffusion under severe confinement: A molecular dynamics study

(2018) I. Dhiman et al.   CHEMICAL PHYSICS

Humidity effect on ion behaviors of moisture-driven CO2 sorbents

(2018) Xiaoyang Shi et al.   JOURNAL OF CHEMICAL PHYSICS

Automated analysis and benchmarking of GCMC simulation programs in application to gas adsorption

(2017) Richard J. Gowers et al.   MOLECULAR SIMULATION

Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experiments

(2017) Siddharth Gautam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Location dependent orientational structure and dynamics of ethane in ZSM5

(2016) Siddharth Gautam et al.   CHEMICAL PHYSICS LETTERS

Role of Confinement on Adsorption and Dynamics of Ethane and an Ethane–CO2 Mixture in Mesoporous CPG Silica

(2016) Sumant Patankar et al.   Journal of Physical Chemistry C

Effect of Confinement on Pressure/Volume/Temperature Properties of Hydrocarbons in Shale Reservoirs

(2016) Termpan Pitakbunkate et al.   SPE JOURNAL

Molecular dynamics simulation study of meso-confined propane in TiO 2

(2015) Siddharth Gautam et al.   CHEMICAL PHYSICS

CO2–C4H10 Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics

(2015) Thu Le et al.   Journal of Physical Chemistry C

Dynamics of Propane in Nanoporous Silica Aerogel: A Quasielastic Neutron Scattering Study

(2015) Siddharth Gautam et al.   Journal of Physical Chemistry C

A Comparative Study of CO2 and CH4 Adsorption on Silicalite-1 Fabricated by Sonication and Conventional Method

(2014) Marjan Razavian et al.   ADSORPTION SCIENCE & TECHNOLOGY

Interpretation of net and excess adsorption isotherms in microporous adsorbents

(2013) Ronny Pini   MICROPOROUS AND MESOPOROUS MATERIALS

DL_MONTE: a general purpose program for parallel Monte Carlo simulation

(2013) J.A. Purton et al.   MOLECULAR SIMULATION

Adsorption of CO2, CH4, and N2 on Gas Diameter Grade Ion-Exchange Small Pore Zeolites

(2012) Jiangfeng Yang et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Absolute Molecular Sieve Separation of Ethylene/Ethane Mixtures with Silver Zeolite A

(2012) Sonia Aguado et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational characterization of zeolite porous networks: an automated approach

(2011) Eric L. First et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rotational dynamics of propylene in ZSM-5 zeolitic frameworks

(2010) Siddharth Gautam et al.   CHEMICAL PHYSICS LETTERS

Atomistic Simulations of CO2 and N2 Diffusion in Silica Zeolites: The Impact of Pore Size and Shape

(2008) David Selassie et al.   Journal of Physical Chemistry C

Dynamics of 1,3-butadiene adsorbed in Na-Y zeolite: A molecular dynamics simulation study

(2008) Siddharth Gautam et al.   PHYSICAL REVIEW E

Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks

(2007) Krista S. Walton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY