Fig. 2: Dissolution mechanism of cellulose. | npj Clean Water

Fig. 2: Dissolution mechanism of cellulose.

From: Skin-replaceable antifouling cellulose ceramic membranes from jute agro-waste for sustainable and efficient oily wastewater treatment

Fig. 2

a Dissolution of cellulose I in NaOH/Urea solution and regeneration to cellulose II. b Optimized adsorption geometry of a urea molecule on the polycellulose surface, highlighting the most stable configuration. c Plane-averaged charge density difference (Δρ) along the z-direction, indicating electron depletion on the urea molecule and accumulation on the cellulose substrate; inset shows the corresponding iso-surface plot (yellow = accumulation, cyan = depletion). d Initial and final configurations used in the climbing-image nudged elastic band (CI-NEB) calculation. e Calculated minimum energy pathway showing a surface diffusion barrier of approximately 0.46 eV for urea migration on polycellulose.

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