34 citations · 89 across the 6 of their papers we have counts for
6 papers · 1 filter
What makes a useful molecular model of biochar? A community roadmap
Valentina Sierra-Jimenez, Jonathan P. Mathews, Luca Bellucci +22
Biochars are disordered carbonaceous materials produced by biomass pyrolysis, with applications spanning soil amendment, water remediation, carbon storage, and functional materials…
Molecular Insights into Caprock Integrity of Subsurface Hydrogen Storage: Perspective on Hydrogen-induced Swelling and Mechanical Response
Mehdi Ghasemi, Mohamad Ali Ghafari, Masoud Babaei +1
The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored d…
Modelling realistic clay systems with ClayCode
Hannah Pollak, Matteo T. Degiacomi, Valentina Erastova
Clays are a broad class of ubiquitous layered materials. Their specific chemophysical properties are intimately connected to their molecular structure, featuring repeating patterns…
Revealing crucial effects of reservoir environment and hydrocarbon fractions on fluid behaviour in kaolinite pores
Rixin Zhao, Haitao Xue, Shuangfang Lu +2
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…
Development of biochar molecular models with controlled porosity
Audrey Ngambia, Ondřej Mašek, Valentina Erastova
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation…
Organic-mineral interactions under natural conditions -- a computational study of flavone adsorption on smectite clay
Omar Nuruzade, Elshan Abdullayev, Valentina Erastova
Interactions between organic species and natural minerals are fundamental to the processes around us. With the aid of molecular dynamics simulations, we identify key adsorption mec…