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Cooling molecules in the gas phase is important for precision spectroscopy, cold molecule physics, and physical chemistry. Measurements of conformational relaxation cross sections shed important light on potential energy surfaces and energy…
We use coarse-grained molecular-dynamics (MD) simulations to investigate the structural and dynamical properties of micelles under non-equilibrium Poiseuille flow in a nano-confined geometry. The effects of flow, confinement, and the…
Anaerobic processes (e.g., methanogenesis and fermentation) largely contribute to element cycling and natural contaminant attenuation/mobilization, even in well-oxygenated porous environments, such as shallow aquifers. This paradox is…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
Concentrated fabric conditioners are water-based formulations containing 10 wt. % of cationic surfactants that are deposited on textile fibers during the rinse cycle in a washing machine to make them smoother and softer to touch. In topical…
Hypotheses: Additives are commonly used to tune macromolecular conformational transitions. Among additives, trehalose is an excellent bioprotectant and among responsive polymers, PNIPAM is the most studied material. Nevertheless, their…
The separation of colloidal particles based solely on their surface properties is a highly challenging task. This study demonstrates that diffusiophoresis and diffusioosmosis enable the continuous separation of carboxylate polystyrene…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
Membrane Proteins (MPs) account for around 15-39% of the human proteome and assume a critical role in a vast set of cellular and physiological mechanisms, including molecular transport, nutrient uptake, toxin and waste product clearance,…
The thermosensitivity and microstructure of microgels made by copolymerizing standard microgel-forming monomers with more hydrophilic comonomers is investigated, with the aim of increasing the volume phase transition temperature (VPTT). We…
Polymeric nanoparticles (NPs) have a great application potential in science and technology. Their functionality strongly depends on their size. We present a theory for the size of NPs formed by precipitation of polymers into a bad solvent…
Multidrug resistance (MDR) to conventional antibiotics is one of the most urgent global health threats, necessitating the development of effective and biocompatible antimicrobial agents that are less inclined to provoke resistance.…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and refractive indices at the sodium D-line, $n_{\text{D}}$, are reported at 0.1 MPa and at (293.15-303.15) K for the binary systems 1-alkanol + di-n-propylamine (DPA). Their…
Polymer-coated pores play a crucial role in nucleo-cytoplasmic transport and in a number of biomimetic and nanotechnological applications. Here we present Monte Carlo and Density Functional Theory approaches to identify different collective…
Multiparameter persistence modules can be uniquely decomposed into indecomposable summands. Among these indecomposables, intervals stand out for their simplicity, making them preferable for their ease of interpretation in practical…
Surfactants are amphiphilic molecules that spontaneously self-assemble in aqueous solution into various ordered and disordered phases. Under certain conditions, one-dimensional structures in the form of long, flexible wormlike micelles can…
Microplastic (MP) pollution is a well document threat to our aquatic and terrestrial ecosystems, however, the mechanisms by which MPs are transported in river flows are still unknown. The transport of MPs and natural sediment in aquatic…
Physically confining polymers into nanoscale pores induces significant changes in their dynamics. Although different results on the effect of confinement on the dynamics of polymers have been reported, changes in the segmental mobility of…
In a recent work [\textit{J. Mol. Liq}, 2020, \textbf{320}, 114420], using molecular dynamics simulations and a core-softened potential approach, we have shown that adding a simple solute as methanol can "kill" the density anomalous…
Microbially Induced Carbonate Precipitation (MICP) shows promise for enhancing soil strength, but environmental factors significantly affect its mechanisms. The feasibility of MICP in challenging conditions, such as the soil around piles in…