Free Energy Landscape of Cellulose as a Driving Factor in the Mobility of Adsorbed Water

Langmuir : the ACS Journal of Surfaces and Colloids
Karol Kulasinski

Abstract

The diffusion coefficient of water adsorbed in hydrophilic porous materials, such as noncrystalline cellulose, depends on water activity. Faster diffusion at higher water concentrations is observed in experimental and modeling studies. In this paper, two asymptotic water concentrations, near-vacuum and fully saturated, are investigated at the surface of crystalline cellulose with molecular dynamics simulations. An increasing water concentration leads to significant changes in the free energy landscape due to perturbation of local electrostatic potential. Smoothening of strong energy minima, corresponding to sorption sites, and formation of layered structure facilitates water transport in the vicinity of cellulose. The determined transition probabilities and hydrogen bond stability reflect the changes in the energy landscape. As a result of a concentration increase, the emerging basins of attraction and spreading out of those existing in the diluted state lead to an increase in water entropy. Thermal fluctuations of cellulose are demonstrated to rearrange the landscape in the diluted limit, increase adsorbed water entropy, and decrease the water-cellulose H-bond lifetime.

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Sep 22, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Karol KulasinskiJan Carmeliet

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Citations

Dec 12, 2020·Physical Chemistry Chemical Physics : PCCP·Veerapandian PonnuchamyJakub Sandak
Jan 12, 2021·Journal of Colloid and Interface Science·Saina KishaniJakob Wohlert
Jan 15, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Xin ZhouChaobin He

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