相关论文: Molecular acclimation of Halobacterium salinarum t…

Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While extensively studied for CO2 systems,…

Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a combination of x-ray diffraction and…

This study investigates the interfacial tension, fluid mobility, and crystallization behavior of various saline and additive-modified solutions in a microfluidic chip environment, simulating pore-scale processes during CO2 injection. The…

The phase behavior of membrane proteins stems from a complex synergy with the amphiphilic molecules required for their solubilization. We show that ionization of a pH-sensitive surfactant, LDAO, bound to a bacterial photosynthetic protein,…

Interactions of hydrocarbons (HCs) and clay surfaces are responsible for fluid behaviour within shale reservoirs. These interactions are affected by the diversity of HC components and the variations in environmental conditions. This study…

Salt precipitation during CO2 injection into saline aquifers obstructs flow-controlling pore throats and reduces permeability, yet reactive transport models assume salt forms dispersed, non-porous crystals with minimal flow impact. We…

Hypothesis: Seawater ice and frozen aqueous solutions in contact with air can exhibit a thin quasi-brine surface layer intruding between ice and vapor, but a detailed characterization of surface properties and its relation to three phase…

The mobility of water molecules confined in a silica pore is studied by computer simulation in the low hydration regime, where most of the molecules reside close to the hydrophilic substrate. A layer analysis of the single particle dynamics…

In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…

We report that protein confinement within nanoscopic vesicular compartments corresponds to a liquid-liquid phase transition with the protein/water within vesicle lumen interacting very differently than in bulk. We show this effect leads to…

Flagellar-driven locomotion plays a critical role in bacterial attachment and colonization of surfaces, contributing to the risks of contamination and infection. Tremendous attempts to uncover the underlying principles governing bacterial…

Water desalination through nanopores has been shown to be a promising alternative to the currently water purification processes. In spite the results in this direction obtained by means of computational simulations were animating there are…

The fundamental understanding of crystallization, in terms of microscopic kinetic and thermodynamic details, remains a key challenge in the physical sciences. Here, by using in situ graphene liquid cell transmission electron microscopy, we…

Halite (NaCl mineral) has exhibited the potential to preserve microorganisms for millions of years on Earth. This mineral was also identified on Mars and in meteorites. In this study, we investigated the potential of halite crystals to…

Salt precipitation triggered by the evaporation of formation brine into injected supercritical CO2 can cause injectivity and containment issues in near-wellbore regions. Predicting the distribution of precipitated salts and their impact on…

CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…

The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the all-important atomistic level since it depends on a complex…

We study the response of materials with nanoscale pores containing sodium chloride solutions, to cycles of relative humidity (RH). Compared to pure fluids, we show that these sorption isotherms display much wider hysteresis, with a shape…

In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…

Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…