Proton Transport Scenarios in Sulfuric Acid Explored via Ab Initio Molecular Dynamics Simulations.

Sulfuric acid (HSO), a highly reactive reagent containing intrinsic protonic charge carriers, has been studied via molecular dynamics simulations. Specifically, we explore the solvation shell structure of the protonic defects, HSO and HSO, as well as the underlying proton transport mechanisms in both the neat and hydrated HSO solutions. Our findings reveal a significant contraction of the dynamic hydrogen-bonded network around the protonic defects, which resembles features seen in water.

Ion transport mechanisms in pectin-containing EC-LiTFSI electrolytes.

Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain the biodegradable and mechanically stable biopolymer pectin. We used highly conducting ethylene carbonate (EC) as a solvent for simulating lithium-trifluoromethanesulfonimide (LiTFSI) salt containing different weight percentages of pectin. Our simulations reveal that the pectin chains reduce the coordination number of lithium ions around their counterions (and ) because of stronger lithium-pectin interactions compared to lithium-TFSI interactions.

Aggregation of chlorophylls on plant thylakoid membranes using coarse-grained simulations.

Chlorophyll a (CLA) molecules in light-harvesting complexes are the most essential pigments for photosynthesis. Coarse-grained molecular dynamics simulations of CLA are carried out in plant thylakoid membranes at 293 K by varying the total lipid-to-CLA ratio using our previously derived coarse-grained model of CLA and MARTINI force fields for lipids. Our simulations show that CLA molecules dynamically form aggregates that break and reform.