Jorge Pikunic

TL;DR: In this paper, a constrained reverse Monte Carlo method for structural modeling of porous carbons is presented, which constrains the bond angle distribution and the average carbon coordination number to describe the three-body correlations.

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.

TL;DR: Porous carbons are relatively cheap to produce, and can be prepared with a wide range of pore sizes as discussed by the authors, leading to high adsorption capacity and selectivity in mixture separation.

TL;DR: Experimental measurements of the isosteric heats of adsorption for argon and nitrogen in two microporous saccharose-based carbons, using a Tian-Calvet microcalorimeter are reported and pair correlation functions (argon-carbon and argon-argon) are determined from the simulations and are discussed as a function of pore filling.

TL;DR: In this article, the equilibrium yield of the ammonia synthesis reaction in various model microporous carbons has been analyzed and it is found that the reaction equilibria within the micropores are affected by many factors, including pore size, pore shape, connectivity, surface roughness, and surface chemical activation.