arXiv subjects

Mateus H. Köhler

Publications and source records attributed to Mateus H. Köhler.

5 recordsLinked to original sources

arXiv2024

Nanoscale Water Behavior and Its Impact on Adsorption: A case study with CNTs and Diclofenac

Water is a fundamental component of life, playing a critical role in regulating metabolic processes and facilitating the dissolution and transport of essential molecules. However, the presence of emerging contaminants, such as pharmaceuticals, poses significant challenges to water quality and safety. Nanomaterials-based technologies arise as a promising tool to remove those contaminants from water. Nevertheless, interfacial water plays a major role in the adsorption of chemical compounds in the nanomaterials - as it plays in biological processes such as protein folding, enzyme activity, and drug delivery. To understand this role, in this study we employ Molecular Dynamics (MD) simulations to explore the adsorption dynamics of potassium diclofenac (K-DCF) on single-walled (SWCNT) and double-walled (DWCNT) carbon nanotubes, considering both dry and wet conditions. Our findings reveal that the structuring of water molecules around CNTs creates hydration layers that significantly influence the accessibility of active sites and the interaction strength between contaminants and adsorbents. Our analysis indicates higher energy barriers for adsorption in DWCNTs compared to SWCNTs, which is attributed to stronger water-surface interactions. This research highlights the importance of understanding nanoscale water behavior for optimizing the design and functionality of nanomaterials for water purification. These findings can guide the development of more efficient and selective nanomaterials, enhancing contaminant removal and ensuring safer water resources, while also contributing to a deeper understanding of fundamental biological interactions.

cond-mat.soft↗

arXiv2023

Molecular Modeling of Aquaporins and Artificial Transmembrane Channels: a mini-review and perspective for plants

Aquaporins (AQPs) are a family of transmembrane channels that are found from archaea, eubacteria, and fungi kingdoms to plants and animals. These proteins play a major role in water and small solutes transport across biological cell membranes and maintain the osmotic balance of living cells. In this sense, many works in recent years have been devoted to understanding their behavior, including in plants, where 5 major groups of AQPs have been identified, whose physiological function details still have open questions waiting for an answer. In this direction, we observed in the literature very few Molecular Modeling studies focusing on plant AQPs. It creates a gap in the proper depiction of AQPs since Molecular Simulations allow us to get information that is usually inaccessible by experiments. Likewise, many efforts have been made to create artificial nanochannels with improved properties. It has the potential to help humanity (and plants) to face water stress -- a current problem that will be worsened by Climate Change. In this short review, we will revisit and discuss important computational studies about plant aquaporins and artificial transmembrane channels. With this, we aim to show how the Molecular Modeling community can (and should) help to understand plants' AQPs properties and function and how we can create new nanotechnology-based artificial channels.

cond-mat.soft↗

arXiv2021

Molecular Dynamics Simulations of Water Anchored in Multi-Layered Nanoporous MoS$_2$ Membranes: Implications for Desalination

One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how it impacts the water flow is an intricate but necessary task. We studied here, the water flux through multi-layered nanoporous molybdenum disulfide (MLNMoS$_2$) membranes with different nanopore sizes and length. Molecular dynamics simulations show that the permeability do not increase with the inverse of the membrane thickness, violating the classical hydrodynamic behavior. The data also reveals that the water dynamics is slower than that observed in frictionless carbon nanotubes and multi-layer graphene membranes, which we explain in terms of an anchor mechanism observed in between layers. We show that the membrane permeability is critically dependent on the nanopore architecture, bringing important insights into the manufacture of new desalination membranes.

cond-mat.soft↗

arXiv2020

Water diffusion in carbon nanotubes under directional electric fields: Coupling between mobility and hydrogen bonding

We have investigated the diffusion and structure of TIP4P/2005 water confined in carbon nanotubes subjected to external electric fields. A wide range of diameters has been used to show a highly size-dependent behavior of the water diffusion. We also found that the diffusion is extremely affected by the intensity of the applied field. However, is the relative direction between the field and the tube axis that causes the most intriguing behavior. Electric fields forming angles of $0^{\circ}$ and $45^{\circ}$ with the tube axis were found to slow down the water dynamics by increasing organization, while fields perpendicular to the tube axis can enhance water diffusion in some cases by decreasing the hydrogen bond formation. Remarkably, for the 1.2 nm diameter long (9,9) nanotube, the field along the tube axis melts the water structure increasing the water mobility. These results points out that the structure and dynamics of confined water are extremely sensitive to external fields and suggest the use of electric fields as a facilitator for filtration processes.

cond-mat.soft↗

arXiv2018

Diffusion behavior of water confined in deformed carbon nanotubes

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7) nanotubes associated with a change from a high to low mobility regimes. The water which in the undeformed (9,9) nanotubes is frozen, becomes liquid for the distortion above a certain threshold. These water diffusion enhancement (suppresion) is related to a reduction (increase) in the number of hydrogen bonds. This suggests that the shape of the nanotube is a particularly important ingredient when considering the dynamical and structural properties of confined water.

cond-mat.soft↗