Discrete element method model of soot aggregates.

Soot aerosols emitted during combustion can affect climate by scattering and absorbing the sunlight. Individual soot particles are fractal aggregates composed of elemental carbon. In the atmosphere, these aggregates acquire coatings by condensation and coagulation, resulting in significant compaction of the aggregates that changes the direct climate forcing of soot.

Kinetics of Adsorption-Induced Deformation of Microporous Carbons.

Equilibrium and kinetic behavior of adsorption-induced deformation have attracted a lot of attention in the last few decades. The theoretical and experimental works cover activated carbons, coals, zeolites, glasses, etc. However, most of the theoretical works describe only the equilibrium part of the deformation process or focus on the time evolution of the adsorption process.

Effects of Humidity on Mycelium-Based Leather.

Leather is a product that has been used for millennia. While it is a natural material, its production raises serious environmental and ethical concerns. To mitigate those, the engineering of sustainable biobased leather substitutes has become a trend over the past few years.

What Drives Deformation of Smart Nanoporous Materials During Adsorption and Electrosorption?

Nanoporous solids have high surface area, so processes at the surface affect the sample as a whole. When guest species adsorb in nanopores, be they molecules adsorbing from the gas phase, or ions adsorbing from solution, they cause material deformation. While often undesired, adsorption- or electrosorption-induced deformation provides a potential for nanoporous materials to be used as actuators.

Modeling patchy saturation of fluids in nanoporous media probed by ultrasound and optics.

Nanoporous materials provide high surface area per unit mass and are capable of fluids adsorption. While the measurements of the overall amount of fluid adsorbed by a nanoporous sample are straightforward, probing the spatial distribution of fluids is nontrivial. We consider literature data on adsorption and desorption of fluids in nanoporous glasses reported along with the measurements of ultrasonic wave propagation.

Bacterial spores respond to humidity similarly to hydrogels.

Bacterial spores have outstanding properties from the materials science perspective, which allow them to survive extreme environmental conditions. Recent work by [S. G.

Ultrasonic study of water adsorbed in nanoporous glasses.

Thermodynamic properties of fluids confined in nanopores differ from those observed in the bulk. To investigate the effect of nanoconfinement on water compressibility, we perform water sorption experiments on two nanoporous glass samples while concomitantly measuring the speed of longitudinal and shear ultrasonic waves in these samples. These measurements yield the longitudinal and shear moduli of the water-laden nanoporous glass as a function of relative humidity that we utilize in the Gassmann theory to infer the bulk modulus of the confined water.

Adsorption-Induced Deformation of Zeolites 4A and 13X: Experimental and Molecular Simulation Study.

Gas adsorption in zeolites leads to adsorption-induced deformation, which can significantly affect the adsorption and diffusive properties of the system. In this study, we conducted both experimental investigations and molecular simulations to understand the deformation of zeolites 13X and 4A during carbon dioxide adsorption at 273 K. To measure the sample's adsorption isotherm and strain simultaneously, we used a commercial sorption instrument with a custom-made sample holder equipped with a dilatometer.

Surface Tension of Organophosphorus Compounds: Sarin and its Surrogates.

While the production and stockpiling of organophosphorus chemical warfare agents (CWAs), such as sarin, was banned three decades ago, CWAs have remained a threat. New approaches for decontamination and destruction of CWAs require detailed knowledge of their various physicochemical properties. In particular, surface tension is needed to describe the formation and evolution of hazardous aerosols when CWA liquids are dispersed in the air.

Closer Look at Adsorption of Sarin and Simulants on Metal-Organic Frameworks.

The development of effective protection against exposure to chemical warfare agents (CWAs), such as sarin, relies on studies of its adsorption on the capturing materials and seeking candidates capable of adsorbing large amounts of sarin gas. Many metal-organic frameworks (MOFs) are promising materials for the effective capture and degradation of sarin and simulant substances. Among the simulants capable of mimicking thermodynamic properties of the agent, not all of them have been investigated on the ability to act similarly in the adsorption process, in particular, whether the agent and a simulant have similar mechanisms of binding to the MOF surface.

Molecular Simulations of Vapor-Liquid Equilibrium of Isocyanates.

The wide range of applications of the isocyanates across multiple industries sparks the interest in the study of their phase behavior. A molecular simulation is a powerful tool that can go beyond experimental investigations relying on a molecular structure of a chemical. The success of a molecular simulation relies on a description of the system, namely, force field, and its parameterization on reproducing properties of interest.

Models of adsorption-induced deformation: ordered materials and beyond.

Adsorption-induced deformation is a change in geometrical dimensions of an adsorbent material caused by gas or liquid adsorption on its surface. This phenomenon is universal and sensitive to adsorbent properties, which makes its prediction a challenging task. However, the pure academic interest is complemented by its importance in a number of engineering applications with porous materials characterization among them.

Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP.

Even three decades after signing the Chemical Weapons Convention, organophosphorus chemical warfare agents (CWAs), such as sarin, remain a threat. The development of novel methods for the detection of CWAs, protection from CWAs, and CWA decontamination motivates research on their physicochemical properties. Due to the extreme toxicity of sarin, most of the experimental studies are carried out using less toxic simulant compounds.

The effect of interconnections on gas adsorption in materials with spherical mesopores: A Monte Carlo simulation study.

Gas adsorption is a standard method for measuring pore-size distributions of nanoporous materials. This method is often based on assuming the pores as separate entities of a certain simple shape: slit-like, cylindrical, or spherical. Here, we study the effect of interconnections on gas adsorption in materials with spherical pores, such as three-dimensionally ordered mesoporous (3DOm) carbons.

Adsorption-induced deformation of mesoporous materials with corrugated cylindrical pores.

Mesoporous materials play an important role both in engineering applications and in fundamental research of confined fluids. Adsorption goes hand in hand with the deformation of the absorbent, which has positive and negative sides. It can cause sample aging or can be used in sensing technology.

Pore-Size Distribution of Silica Colloidal Crystals from Nitrogen Adsorption Isotherms.

Silica colloidal crystals are face-centered cubic structures comprised of silica spheres with the diameters ranging between tens and hundreds of nanometers. The voids between the spheres form pores, which can be probed by nitrogen adsorption porosimetry. Here, we prepared two mesoporous samples and a macroporous reference sample and then measured nitrogen adsorption and desorption isotherms for further characterization.

In Situ Small-Angle Neutron Scattering Investigation of Adsorption-Induced Deformation in Silica with Hierarchical Porosity.

Adsorption-induced deformation of a series of silica samples with hierarchical porosity has been studied by in situ small-angle neutron scattering (SANS) and in situ dilatometry. Monolithic samples consisted of a disordered macroporous network of struts formed by a 2D lattice of hexagonally ordered cylindrical mesopores and disordered micropores within the mesopore walls. Strain isotherms were obtained at the mesopore level by analyzing the shift of the Bragg reflections from the ordered mesopore lattice in SANS data.

Mechanical Characterization of Hierarchical Structured Porous Silica by in Situ Dilatometry Measurements during Gas Adsorption.

Mechanical properties of hierarchically structured nanoporous materials are determined by the solid phase stiffness and the pore network morphology. We analyze the mechanical stiffness of hierarchically structured silica monoliths synthesized via a sol-gel process, which possess a macroporous scaffold built of interconnected struts with hexagonally ordered cylindrical mesopores. We consider samples with and without microporosity within the mesopore walls and analyze them on the macroscopic level as well as on the microscopic level of the mesopores.

Porous Structure of Silica Colloidal Crystals.

We prepared silica colloidal crystals with different pore sizes using isothermal heating evaporation-induced self-assembly in quantities suitable for nitrogen porosimetry and studied their porous structure. We observed pores of two types in agreement with the description of silica colloidal crystals as face-centered cubic packed structures containing octahedral and tetrahedral voids. We calculated the sizes of these pores using the Derjaguin-Broekhoff-de Boer theory of capillary condensation for spherical pores.

Molecular Simulations Shed Light on Potential Uses of Ultrasound in Nitrogen Adsorption Experiments.

Nitrogen adsorption is one of the main characterization techniques for nanoporous materials. The experimental adsorption isotherm provides information about the surface area and pore size distribution (PSD) for a sample. In this work we show that additional insight into PSD can be gained when the speed of sound propagation through a sample is measured during nitrogen adsorption experiment.

Single Parameter for Predicting the Morphology of Atmospheric Black Carbon.

Black carbon (BC) from fuel combustion is an effective light absorber that contributes significantly to direct climate forcing. The forcing is altered when BC combines with other substances, which modify its mixing state and morphology, making the evaluation of its atmospheric lifetime and climate impact a challenge. To elucidate the associated mechanisms, we exposed BC aerosol to supersaturated vapors of different chemicals to form thin coatings and measured the coating mass required to induce the restructuring of BC aggregates.

Effect of pore geometry on the compressibility of a confined simple fluid.

Fluids confined in nanopores exhibit properties different from the properties of the same fluids in bulk; among these properties is the isothermal compressibility or elastic modulus. The modulus of a fluid in nanopores can be extracted from ultrasonic experiments or calculated from molecular simulations. Using Monte Carlo simulations in the grand canonical ensemble, we calculated the modulus for liquid argon at its normal boiling point (87.

Adsorption-Induced Deformation of Hierarchically Structured Mesoporous Silica-Effect of Pore-Level Anisotropy.

The goal of this work is to understand adsorption-induced deformation of hierarchically structured porous silica exhibiting well-defined cylindrical mesopores. For this purpose, we performed an in situ dilatometry measurement on a calcined and sintered monolithic silica sample during the adsorption of N at 77 K. To analyze the experimental data, we extended the adsorption stress model to account for the anisotropy of cylindrical mesopores, i.

Modulus-pressure equation for confined fluids.

Ultrasonic experiments allow one to measure the elastic modulus of bulk solid or fluid samples. Recently such experiments have been carried out on fluid-saturated nanoporous glass to probe the modulus of a confined fluid. In our previous work [G.