Gaudin, Theophile published the artcileA molecular contact theory for simulating polarization: application to dielectric constant prediction, Application of N-Methylformamide, the main research area is mol contact theory polarization dielec constant prediction.
Microscopic polarization in liquids, which is challenging to account for intuitively and quant., can impact the behavior of liquids in numerous ways and thus is ubiquitous in a broad range of domains and applications. To overcome this challenge, in this work, a mol. contact theory was proposed as a proxy to simulate microscopic polarization in liquids In particular, mol. surfaces from implicit solvation models were used to predict both the dipole moment of individual mols. and mutual orientations arising from contacts between mols. Then, the calculated dipole moments and orientations were combined in an anal. coupling, which allowed for the prediction of effective (polarized) dipole moments for all distinct species in the liquid As a proof-of-concept, the model focused on predicting the dielec. constant and was tested on 420 pure liquids, 269 binary organic mixtures (3792 individual compositions) and 46 aqueous mixtures (704 individual compositions). The model proved to be flexible enough to reach an unprecedented satisfactory mean relative error of about 16-22% and a classification accuracy of 84-90% within four meaningful classes of weak, low average, high average and strong dielec. constants The method also proved to be computationally very efficient, with calculation times ranging from a few seconds to about ten minutes on a personal computer with a single CPU. This success demonstrates that much of the microscopic polarization concept can be satisfactorily described based on a simple mol. contact theory. Moreover, the new model for dielec. constants provides a useful alternative to computationally expensive mol. dynamics simulations for large scale virtual screenings in chem. engineering and material sciences.
Physical Chemistry Chemical Physics published new progress about Dielectric constant. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application of N-Methylformamide.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics