20 citations · 67 across the 7 of their papers we have counts for
7 papers
Simulation of hydrogen adsorption in hierarchical silicalite: Role of electrostatics and surface chemistry
Siddharth Gautam, David R. Cole, Zoltán Imre Dudás +1
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of…
Influence of orientational disorder in the adsorbent on the structure and dynamics of the adsorbate: MD simulations of SO in ZSM-22
I. Dhiman, Sadique Vellamarthodika, Siddharth Gautam
Structural and dynamical behavior of SO molecules within ZSM22 is studied using MD simulations, to understand the influence of orientational disorder (OD) and intercrystalline…
Correlation between structure and dynamics of CO confined in Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics simulation study
I. Dhiman, M. C. Berg, David R. Cole +1
Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO adsorption. Given the importance of CO confinement in Mg-MOF-74 for capture and storage ap…
Role of Orientational Disorder in ZSM-22 in the Adsorption of SO
Sadique Vellamarthodika, Siddharth Gautam
Computational studies addressing the adsorption of fluids in nano-porous materials mostly use ideal single crystal models of the adsorbent. While a few recent studies have tried to…
Odd-even effect in n-alkane systems: A molecular dynamics study
I. Dhiman, Marcella C. Berg, Loukas Petridis +2
Alternation in various properties of n-alkanes (CnH2n+2) as a function of carbon content (n) is termed odd-even effect. Here, we report a comprehensive molecular dynamics simulatio…
Effects of Pore Connectivity and Tortuosity on the Dynamics of Fluids Confined in Sub-nanometer Pores
Siddharth Gautam, David R. Cole
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO and ethane in silicalite by systemat…
Influence of molecular shape on self-diffusion under severe confinement: A molecular dynamics study
I. Dhiman, U. R. Shrestha, D. Bhowmik +2
We have investigated the effect of molecular shape and charge asymmetry on the translation dynamics of confined hydrocarbon molecules having different shapes but similar kinetic di…