As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

https://www.mdpi.com/2504-477X/4/2/75/pdf

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Highly efficient and selective capture Pb(II) through a novel metal-organic framework containing bifunctional groups.

Exploration and removal of Multiple metal ions using Mixed-linker-architected Zn-MOF in aqueous media

Metal-Organic Frameworks: A new generation potential material for aqueous environmental remediation

Isocyanate-crosslinked silica aerogel monolith with low thermal conductivity and much enhanced mechanical properties: Fabrication and analysis of forming mechanisms

Molecular dynamics simulations of the removal of lead(II) from water using the UiO-66 metal-organic framework

Phase behaviour and pH-solubility profile prediction of aqueous buffered solutions of ibuprofen and ketoprofen

Gougerot and Carteaud confluent and reticulated papillomatosis (CARP) is an uncommon dermatosis characterized by hyperpigmented scaly macules or papillomatous papules coalescing into confluent patches or plaques centrally with a reticular pattern peripherally. We report a 28-year-old woman presenting at 16 weeks of gestation with an itchy rash that was biopsied and turned out to be consistent with CARP. Options for treatment were discussed but the woman refused to take any systemic therapy and used only moisturizers throughout her pregnancy. The rash subsided spontaneously after delivery.

/pdf/confluent-and-reticulated-papillomatosis-subsiding-1a0zoy1hw5.pdf

[Confluent and reticulated papillomatosis subsiding spontaneously after delivery: Report of one case].

The prediction of the thermodynamic properties of lactones is an important challenge in the flavor, fragrance, and pharmaceutical industries. Here, we develop a predictive model of the phase behavior of binary mixtures of lactones with hydrocarbons, alcohols, ketones, esters, aromatic compounds, water, and carbon dioxide. We extend the group-parameter matrix of the statistical associating fluid theory SAFT-γ Mie group-contribution method by defining a new cyclic ester group, denoted cCOO. The group is composed of two spherical Mie segments and two association electron-donating sites of type e1 that can interact with association electron-accepting sites of type H in other molecules. The model parameters of the new cCOO group interactions (1 like interaction and 17 unlike interactions) are characterized to represent target experimental data of physical properties of pure fluids (vapor pressure, single-phase density, and vaporization enthalpy) and mixtures (vapor–liquid equilibria, liquid–liquid equilibria, solid–liquid equilibria, density, and excess enthalpy). The robustness of the model is assessed by comparing theoretical predictions with experimental data, mainly for oxolan-2-one, 5-methyloxolan-2-one, and oxepan-2-one (also referred to as γ-butyrolactone, γ-valerolactone, and ε-caprolactone, respectively). The calculations are found to be in very good quantitative agreement with experiments. The proposed model allows for accurate predictions of the thermodynamic properties and highly nonideal phase behavior of the systems of interest, such as azeotrope compositions. It can be used to support the development of novel molecules and manufacturing processes.

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

Formulae display:?Mathematical formulae have been encoded as MathML and are displayed in this HTML version using MathJax in order to improve their display. Uncheck the box to turn MathJax off. This feature requires Javascript. Click on a formula to zoom. 

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2023.2197712?needAccess=true&role=button

Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol

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