José Campos-Martínez

Abstract: Graphynes are novel two-dimensional carbon-based materials that have been proposed as molecular filters, especially for water purification technologies. We carry out first-principles electronic structure calculations at the MP2C level of theory to assess the interaction between water and graphyne, graphdiyne, and graphtriyne pores. The computed penetration barriers suggest that water transport is unfeasible through graphyne while being unimpeded for graphtriyne. For graphdiyne, with a pore size almost matching that of water, a low barrier is found that in turn disappears if an active hydrogen bond with an additional water molecule on the opposite side of the opening is considered. Thus, in contrast with previous determinations, our results do not exclude graphdiyne as a promising membrane for water filtration. In fact, present calculations lead to water permeation probabilities that are 2 orders of magnitude larger than estimations based on common force fields. A new pair potential for the water-carbon noncovalent component of the interaction is proposed for molecular dynamics simulations involving graphdiyne and water.

TL;DR: In this article, first-principles electronic structure calculations are reported showing that graphdiyne pores permit an almost unimpeded helium transport while it is much more difficult through the 2D polyphenylene honeycomb openings.

TL;DR: In this article, the global potentials for the physisorption of rare-gas atoms on graphene and graphite, amenable for a variety of dynamics simulations, are reported, where the interaction pairs represented by proper analytical functions are constituted by the Rg atom (Rg = He, Ne, Ar, Kr) and the C-C bonds of the graphene sheet(s).

TL;DR: In this paper, the authors presented a study that was supported by Spanish MICINN Projects FIS2009-10061, FIS2010-22064-C02-02 and CTQ2007-62898-BQU, CAM research consortium QUITEMAD S2009-ESP-1594, the Swiss National Science Foundation through the National Centre of Competence in Research \Quantum Science and Technology>, EU COST Action IOTA (MP1001), a FP7 Marie Curie fellowship (IEF- 2009-251913 MOLOPTL

TL;DR: Electric multipole moments, static dipole polarizabilities, and dynamic dipole, quadrupole, and mixed dipole‐octupole polarization of molecular oxygen and nitrogen in their ground electronic states have been obtained by means of high level multiconfigurational ab initio calculations.