Surendra Kumar Jain

Works (11)

Updated: July 5th, 2023 15:56

2008 article

Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons

Lísal, M., Cosoli, P., Smith, W. R., Jain, S. K., & Gubbins, K. E. (2008, August 13). Fluid Phase Equilibria, Vol. 272, pp. 18–31.

By: M. Lísal*, P. Cosoli*, W. Smith* , S. Jain n & K. Gubbins n 

author keywords: Disordered nanoporous carbon; Macroscopic adsorption model; Reaction Ensemble Monte Carlo; Reaction equilibrium; Reactive adsorption isotherm
topics (OpenAlex): Catalytic Processes in Materials Science; Zeolite Catalysis and Synthesis; Mesoporous Materials and Catalysis
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2007 article

Adsorption and dynamics of argon in porous carbons

European Physical Journal. Special Topics, Vol. 141, pp. 121–125.

By: B. Coasne, S. Jain & K. Gubbins 

topics (OpenAlex):
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2007 article

Freezing of argon in ordered and disordered porous carbon

Coasne, B., Jain, S. K., Naamar, L., & Gubbins, K. E. (2007, August 15). Physical Review B, Vol. 76.

By: B. Coasne*, S. Jain n, L. Naamar* & K. Gubbins n 

topics (OpenAlex): Phase Equilibria and Thermodynamics; Mesoporous Materials and Catalysis; Zeolite Catalysis and Synthesis; Aerogels and thermal insulation
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2007 article

Stability of porous carbon structures obtained from reverse monte carlo using tight binding and bond order hamiltonians

Jain, S. K., Fuhr, J., Pellenq, R. J.-M., Pikunic, J. P., Bichara, C., & Gubbins, K. E. (2007, January 1). Studies in Surface Science and Catalysis, Vol. 160, pp. 169–176.

By: S. Jain n, J. Fuhr, R. Pellenq, J. Pikunic*, C. Bichara & K. Gubbins n 

topics (OpenAlex): X-ray Diffraction in Crystallography; Zeolite Catalysis and Synthesis; Advanced NMR Techniques and Applications
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018

2006 article

Adsorption and structure of argon in activated porous carbons

Coasne, B., Gubbins, K. E., Hung, F. R., & Jain, S. K. (2006, June 1). Molecular Simulation, Vol. 32, pp. 557–566.

By: B. Coasne*, K. Gubbins n , F. Hung* & S. Jain n

author keywords: adsorption; structure; porous carbons; nano-domains
topics (OpenAlex): Phase Equilibria and Thermodynamics; Mesoporous Materials and Catalysis; Zeolite Catalysis and Synthesis
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 article

Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons

Coasne, B., Jain, S. K., & Gubbins, K. E. (2006, October 18). Molecular Physics, Vol. 104, pp. 3491–3499.

By: B. Coasne*, S. Jain* & K. Gubbins* 

topics (OpenAlex): Phase Equilibria and Thermodynamics; Material Dynamics and Properties; Zeolite Catalysis and Synthesis
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 journal article

Freezing of fluids confined in a disordered nanoporous structure

Physical Review Letters, 97(10).

By: B. Coasne, S. Jain & K. Gubbins 

Source: NC State University Libraries
Added: August 6, 2018

2006 article

Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method

Jain, S. K., Pellenq, R. J.-M., Pikunic, J. P., & Gubbins, K. E. (2006, October 28). Langmuir, Vol. 22, pp. 9942–9948.

By: S. Jain n, R. Pellenq n, J. Pikunic n & K. Gubbins n 

MeSH headings : Carbon / chemistry; Chemistry / methods; Computer Simulation; Hydrogen / chemistry; Models, Molecular; Models, Statistical; Models, Theoretical; Monte Carlo Method; Sucrose / chemistry; Surface Properties; Thermodynamics
topics (OpenAlex): Zeolite Catalysis and Synthesis; Metal-Organic Frameworks: Synthesis and Applications; Advanced Chemical Physics Studies
TL;DR: A simulation protocol based on the reverse Monte Carlo method, which incorporates an energy constraint, is applied to model porous carbons in which hydrogen atoms are taken into account explicitly in addition to the carbon atoms and is found that the model reproduces the experimental pair correlation function with good accuracy. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 article

Ring Connectivity:  Measuring Network Connectivity in Network Covalent Solids

Jain, S. K., & Gubbins, K. E. (2006, December 21). Langmuir, Vol. 23, pp. 1123–1130.

By: S. Jain n & K. Gubbins n 

topics (OpenAlex): Theoretical and Computational Physics; Zeolite Catalysis and Synthesis; Mesoporous Materials and Catalysis
TL;DR: This work presents a method to calculate the ring connectivity, or clustering, of rings, and finds that in a set of models of disordered carbons, obtained using a reverse Monte Carlo procedure, the five-, six-, and seven-membered rings are connected together, forming clusters. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 article

Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies

Nguyen, T. X., Bhatia, S. K., Jain, S. K., & Gubbins, K. E. (2006, June 1). Molecular Simulation, Vol. 32, pp. 567–577.

By: T. Nguyen *, S. Bhatia *, S. Jain n & K. Gubbins n 

author keywords: reverse Monte Carlo; carbon; pore size distribution; diffusivity
topics (OpenAlex): Phase Equilibria and Thermodynamics; Zeolite Catalysis and Synthesis; Mesoporous Materials and Catalysis
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2005 article

Effects of Activation on the Structure and Adsorption Properties of a Nanoporous Carbon Using Molecular Simulation

Jain, S. K., Pikunic, J. P., Pellenq, R. J.-M., & Gubbins, K. E. (2005, July 1). Adsorption, Vol. 11, pp. 355–360.

By: S. Jain n, J. Pikunic n, R. Pellenq* & K. Gubbins n 

author keywords: reverse Monte Carlo; molecular simulation; activation; adsorption
topics (OpenAlex): Catalytic Processes in Materials Science; Zeolite Catalysis and Synthesis; Mesoporous Materials and Catalysis
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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