Soil amended with Algal Biochar Reduces Mobility of deicing salt contaminants in the environment: An atomistic insight.

Soil-based filter media in green infrastructure buffers only a minor portion of deicing salt in surface water, allowing most of that to infiltrate into groundwater, thus negatively impacting drinking water and the aquatic ecosystem. The capacity of the filter medium to adsorb and fixate sodium (Na+) and chloride (Cl-) ions has been shown to improve by biochar amendment. The extent of improvement, however, depends on the type and density of functional groups on the biochar surface. Here, we use density functional theory (DFT) and molecular dynamics (MD) simulations to show the merits of biochar grafted by nitrogenous functional groups to adsorb Cl-. Our group has shown that such functional groups are abundant in biochar made from protein-rich algae feedstock. DFT is used to model algal biochar surface and its possible interactions with Cl- through two possible mechanisms: direct adsorption and cation (Na+)-bridging. Our DFT calculations reveal strong adsorption of Cl- to the biochar surface through hydrogen bonding and electrostatic attractions between the ions and active sites on biochar. MD results indicate the efficacy of algal biochar in delaying chloride diffusion. This study demonstrates the potential of amending soils with algal biochar as a dual-targeting strategy to sequestrate carbon and prevent deicing salt contaminants from leaching into water bodies.

Biocementation of soils of different surface chemistries via enzyme induced carbonate precipitation (EICP): An integrated laboratory and molecular dynamics study.

Biocementation is a ground improvement technique that involves precipitating a mineral (commonly calcium carbonate, CaCO3) in the soil pore space to bind soil particles, in turn increasing the strength and reducing the permeability of the soil. Ureolysis (i.e. hydrolysis of urea) is the most researched calcium carbonate precipitation mechanism, which can be induced through either a microbial (MICP) or enzymatic (EICP) process. While laboratory tests and field trials have provided strong evidence of the efficacy of biocementation in strengthening granular materials, the role of the precipitate-grain interface and the surface chemistry of soil grains in biocementation are largely unknown. This study aims to address this gap. To this end, two geotechnically similar sand samples differing considerably in the amount of iron oxide and iron sulfate on grain surface are biocemented via EICP and tested for unconfined compressive strength (UCS). The biocemented sample containing a high concentration of iron oxide and iron sulfate exhibits almost 50% lower UCS than the other sample. To investigate whether surface chemistry can explain this considerable difference, interactions of CaCO3 with quartz (SiO2), hematite (Fe2O3), and marcasite (FeS2) as polymorphs of silicon dioxide, iron oxide, and iron sulfide, respectively, are simulated using molecular dynamics. The influence of water content at the precipitate-grain interface is also considered. Simulation results indicate that in dry conditions, CaCO3 has almost two times stronger affinity for SiO2 than Fe2O3 and FeS2, suggesting that biocementation is most effective for clean sands. It is also shown that water reduces the precipitate-grain adhesion.

Interactions of SARS-CoV-2 with inanimate surfaces in built and transportation environments.

Understanding the interactions and transmission of pathogens with/via inanimate surfaces common in the built environment and public transport vehicles is critical to promoting sustainable and resilient urban development. Here, molecular dynamics (MD) simulations are used to study the adhesion of SARS-CoV-2 (the causative agent of COVID-19) to some of these surfaces at different temperatures (same for surfaces and ambiance) ranging from -23 to 60 °C. Surfaces simulated are aluminum, copper, copper oxide, polyethylene (PE), and silicon dioxide (SiO2). Steered MD (SMD) simulations are also used to investigate the transfer of the virus from PE and SiO2 when a contaminated surface is touched. The virus shows the lowest and highest adhesions to PE and SiO2, respectively (20 vs 534 eV). Influence of temperature is not found to be noticeable. Using simulated water molecules to represent moisture on the skin, SMD simulations show that water molecules can lift the virus from the PE surface but damage the virus when lifting it from the the SiO2 surface. The results suggest that the PE surface is a more favorable surface to transmit the virus than the other surfaces simulated in this study. The results are compared with those reported in a few experimental studies.