Publications by Mária Lbadaoui-Darvas

Related publications (9)

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions

Mária Lbadaoui-Darvas

The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide io ...

AMER CHEMICAL SOC2022

Molecular simulations of interfacial systems: challenges, applications and future perspectives

Athanasios Nenes, Satoshi Takahama, Mária Lbadaoui-Darvas

We present a comprehensive review of methods and applications of molecular simulations of interfacial systems. We give a detailed overview of the main techniques and major challenges in the following aspects of solid and fluid surfaces: adsorption at solid ...

TAYLOR & FRANCIS LTD2023

Atmospheric particulate matter characterization by Fourier transform infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks

Satoshi Takahama, Mária Lbadaoui-Darvas, Matteo Reggente, Adela Kuzmiaková, Charlotte Marie Bürki

Atmospheric particulate matter (PM) is a complex mixture of many different substances and requires a suite of instruments for chemical characterization. Fourier transform infrared (FT-IR) spectroscopy is a technique that can provide quantification of multi ...

2019

Molecular scale description of interfacial mass transfer in phase separated aqueous secondary organic aerosol

Athanasios Nenes, Satoshi Takahama, Mária Lbadaoui-Darvas

Liquid-liquid phase-separated (LLPS) aerosol particles are known to exhibit increased cloud condensation nuclei (CCN) activity compared to well-mixed ones due to a complex effect of low surface tension and non-ideal mixing. The relation between the two con ...

Copernicus GmbH2021

The molecular scale mechanism of deposition ice nucleation on silver iodide

Athanasios Nenes, Mária Lbadaoui-Darvas

Heterogeneous ice nucleation is a ubiquitous process in the natural and built environment. Deposition ice nucleation, i.e. heterogeneous ice nucleation that - according to the traditional view - occurs in a subsaturated water vapor environment and in the a ...

Royal Soc Chemistry2024

Molecular Structure Inhibiting Synergism in Charged Surfactant Mixtures: An Atomistic Molecular Dynamics Simulation Study

Satoshi Takahama, Mária Lbadaoui-Darvas

Synergistic and nonsynergistic surfactant-water mixtures of sodium dodecyl sulfate (SDS), lauryl betaine (C12B), and cocoamidopropyl betaine (CAPB) systems are studied using molecular simulation to understand the role of interactions among headgroups, tail ...

American Chemical Society2017

Deposition freezing, pore condensation freezing and adsorption: three processes, one description?

Athanasios Nenes, Mária Lbadaoui-Darvas

Heterogeneous ice nucleation impacts the hydrological cycle and climate through affecting cloud microphysical state and radiative properties. Despite decades of research, a quantitative description and understanding of heterogeneous ice nucleation remains ...

Copernicus GmbH2023

Water Vapor Adsorption-Desorption Hysteresis Due to Clustering of Water on Nonporous Surfaces

Athanasios Nenes, Mária Lbadaoui-Darvas

Water vapor is continuously adsorbed onto and desorbed from all kinds of surfaces depending on changes in relative humidity. Adsorption-desorption hysteresis of water that occurs on various nonporous surfaces and extends down to low relative humidities has ...

2024