Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families.

Wavelets are mathematical tools used to decompose and represent another function described in the time domain, allowing the study of each component of the original function with a scale-compatible resolution. Thus, these transforms have been used to select conformations from molecular dynamics (MD) trajectories in systems of fundamental and technological interest. Recently, our research group has used wavelets to develop and validate a method, meant to select structures from MD trajectories, which we named OWSCA (optimal wavelet signal compression algorithm).

Structural, inorganic, and adsorptive properties of hydrochars obtained by hydrothermal carbonization of coffee waste.

The hydrothermal carbonization process is a suitable process for the conversion of potentially harmful lignocellulosic waste into hydrochars. Defective coffee beans were the precursor raw material for hydrochar synthesis. Reactions were performed in a high-pressure reactor at 150, 200, and 250 °C, in autogenous pressure, for 40 min.