H2020Индивидуална стипендия2019–2022

ELNANO · Charge transport in nanochannels

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2019-12-01 → 2022-11-30
Финансиране от ЕС: 263 732 €
Участници: 2
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Разпределението на електрическия заряд в наноканалите се проучва чрез симулации, например как идентични наночастици придобиват различен заряд при събиране на купчини. Това помага за по-точното предвиждане на структурата и взаимодействието на молекулярни системи и нови наноматериали.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Charge transport in nanochannels

Accurate prediction of macromolecular structure and function is a key challenge in many fields, from designing new nanomaterials to drug discovery. Nanoparticles, nanochannels, proteins, and other biomolecules are typically charged, and this charge dictates their interactions and function. It is intuitively expected that two identical particles will contain the same charge. However, we find that when multiple particles aggregate, a spontaneous and global redistribution of charge can cause initially identical particles to take on different roles. Molecules and particles commonly attain charge via dissociation or association of ions – the same process that governs acid and base reactions. However, this process of charge transfer between the molecules and the solution is perturbed when other charged entities are present in the vicinity, for example, a DNA molecule can alter the charge distribution of a nearby protein. We have wondered to what extent these perturbations could add up, leading to possible new modes of interactions and new structures. To find out, we implemented a simulation method that dynamically resolves these “charge regulation” effects. We expected that the charge will redistribute within individual particles, which has been proposed using theoretical arguments already in the 1950s. Surprisingly, however, the simulations predict that initially, identical nanoparticles will spontaneously exchange charge among themselves, resulting in disparate charging and the corresponding formation of asymmetric aggregates. Following this result, we conclude that charge regulation must be accounted for to accurately predict the structure formation of molecular and nano-scale systems. Our simulation method should significantly improve the accuracy of calculations used for drug discovery and the design of nanomaterials. The computational method that dynamically simulates charge-regulation effects has been made freely accessible as a module for the LAMMPS molecular dynamics simulation package at "https://docs.lammps.org/fix_charge_regulation.html". Moreover, the simulation method is currently being implemented within Ludwig Lattice-Boltzmann software to enable accurate predictions of charge transport in nano-channels.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

The primary aim of the ELNANO project is to advance fundamental understanding of the physics of ionic fluid flow under confinement, with a focus on charge transport phenomena in nanochannels and nanopores. The second objective is to apply the insights gained to the rational design of nanochannels that perform specific functions. In particular, we will design nanochannels that efficiently harvest the energy contained in salinity gradients between river and sea water. Harvesting this so-called osmotic power or “blue energy” has recently seen a surge of interest that led to the construction of several pilot plants around the world. However, at present its applicability and further development is hampered by poor understanding of nanoscale transport. Our research will combine analytical and numerical methods to address pertinent questions of transport on the nanoscale beyond the current state of the art. Merging the recently refined boundary-integral description of electrostatics with explicit hydrodynamic simulations will enable, for the first time, an accurate and computationally efficient description of ionic flow on the nanoscale. In the process, the researcher will broaden his expertise by acquiring top-level training in electrodynamics and hydrodynamics of charge transport, which will complement his skill set and prepare him for an independent research career. Moreover, the project will strongly contribute to the European excellence in nanoscale physics and also directly promote sustainable development by aiming to increase the efficiency of osmotic power and desalination applications.

Оригинален текст от CORDIS (на английски).

Участници

UNIVERSITAT DE BARCELONA · BarcelonaКоординаторИспания
NORTHWESTERN UNIVERSITY CORPORATION · EVANSTONСъединени щати