Coarse-grained simulation of transmembrane peptides in the gel phase

We use Dissipative Particle Dynamics simulations, combined with parallel tempering and umbrella sampling, to investigate the potential of mean force between model transmembrane peptides in the various phases of a lipid bilayer, including the low-temperature gel phase. The observed oscillations in the effective interaction between peptides are consistent with the different structures of the surrounding lipid phases

Halide Versus Non‐Halide Salt: Effect of Guanidinium Salts on the Structural, Morphological, and Photovoltaic Performance of Perovskite Solar Cells

We comparatively analyzed the impact of halide and non-halide sources of guanidinium cations, including guanidinium chloride ((NH2)3CCl = GCl) and guanidinium thiocyanate ((NH2)3CSCN = GTC) on the structural, morphological and photophysical properties of (CsMAFA)PbBrxI3-x (x=0.17) (MA= methylammonium, FA= formamidinium)precursor solution does not influence the perovskite structure, however, the formation of photoinactive phases is found to be dependent on the nature of counterion (halide vs non- halide). Furthermore, morphological analysis shows that with the addition of guanidinium salts, the apparent grain size decreases due to the enhancement in nucleation density and/or slow growth of perovskite structures. More importantly, the introduction of GCl led to the fabrication of perovskite solar cells (PSCs) yielding photovoltage as high as 1.16 V (1.1 V for reference). By contrast, the introduction of GTC minimally affected the photovoltage underlining the significance of counterion in improving the photovoltage of PSCs. We also present preliminary results of our DFT based theoretical investigation related to the effect of G cation on the structure of perovskite system. In summary, the insights gained through structural, and morphological characterization helped to understand the critical role of counterions of guanidinium salts in PSCs