Neimark, A.V. (2017) Molecular simulation aided nanoporous carbon design for highly efficient low-concentrated formaldehyde capture. Carbon, 124. pp. 152-160. Molecular simulation aided nanoporous carbon design for highly efficient low-concentrated formaldehyde capture, Carbon (2017), AbstractAlthough recent experimental studies have demonstrated that doping of nanoporous carbons with nitrogen is an effective strategy for highly diluted formaldehyde capture, the impact of carbon surface chemistry and the pore size on formaldehyde capture at ~ppm concentrations is still poorly understood and controversial. This work presents a combined theoretical and experimental study on dynamic formaldehyde adsorption on pure and oxidized nanocarbons.We find using Monte Carlo simulations and confirm experimentally that cooperative effects of pore size and oxygen surface chemistry have profound impacts on the breakthrough time of formaldehyde. Molecular modeling of formaldehyde adsorption on pure and oxidized model nanoporous carbons at ~ppm pressures reveals that high adsorption of formaldehyde ppm concentrations in narrow ultramicropores <6 Å decorated with phenolic and carboxylic groups is correlated with long formaldehyde breakthrough times measured in the columns packed with specially prepared oxidized activated carbon fiber adsorbents with the pore size of ~5 Å.

In this paper, we report the fabrication of graphene oxide (GO)/polymer composite structures that may be candidates for use as effective heat dissipation materials. GO was well dispersed in aqueous polyvinyl alcohol (PVA) solutions; anisotropic fiber structures of GO/PVA composites were then prepared by freeze-drying under controlled freezing conditions. GO was well dispersed in the microfiber structures of PVA, and morphologies of the GO/PVA composite structures could be controlled via the concentration of the starting solution, the freezing temperature, freezing rate, and direction of the freeze. Thermal conducting properties were found to depend on the