The article by Valeria Molinero and Emily B. Moore explores the concept of water as an intermediate element between carbon and silicon, focusing on the development of a coarse-grained model of water (mW) that mimics the hydrogen-bonded structure of water. The model, mW, is designed to reproduce the structural and thermodynamic properties of liquid water using only short-range interactions, without the need for long-range electrostatic forces. This approach is in contrast to traditional atomistic models of water, which use long-range electrostatic forces to produce short-range hydrogen-bonded structures.
The authors highlight that the common feature among water, silicon, and carbon is the formation of tetrahedrally coordinated units. By exploiting this similarity, they develop mW, which is essentially an atom with tetrahedrality intermediate between carbon and silicon. The model is parameterized to reproduce the melting temperature, density, enthalpy, heat capacity, and surface tension of liquid water, as well as the structure and phase behavior of water, with comparable or better accuracy than popular atomistic models at a significantly lower computational cost.
The study demonstrates that the connectivity of molecules, rather than the nature of interactions, determines the structural and thermodynamic behavior of water. The mW model is particularly useful for studying slow processes in deeply supercooled water, ice nucleation, wetting-drying transitions, and as a realistic water model for coarse-grained simulations of biomolecules and complex materials. The authors conclude that the success of mW in reproducing water's properties suggests that the formation of tetrahedral configurations is more crucial than the specific nature of intermolecular interactions.The article by Valeria Molinero and Emily B. Moore explores the concept of water as an intermediate element between carbon and silicon, focusing on the development of a coarse-grained model of water (mW) that mimics the hydrogen-bonded structure of water. The model, mW, is designed to reproduce the structural and thermodynamic properties of liquid water using only short-range interactions, without the need for long-range electrostatic forces. This approach is in contrast to traditional atomistic models of water, which use long-range electrostatic forces to produce short-range hydrogen-bonded structures.
The authors highlight that the common feature among water, silicon, and carbon is the formation of tetrahedrally coordinated units. By exploiting this similarity, they develop mW, which is essentially an atom with tetrahedrality intermediate between carbon and silicon. The model is parameterized to reproduce the melting temperature, density, enthalpy, heat capacity, and surface tension of liquid water, as well as the structure and phase behavior of water, with comparable or better accuracy than popular atomistic models at a significantly lower computational cost.
The study demonstrates that the connectivity of molecules, rather than the nature of interactions, determines the structural and thermodynamic behavior of water. The mW model is particularly useful for studying slow processes in deeply supercooled water, ice nucleation, wetting-drying transitions, and as a realistic water model for coarse-grained simulations of biomolecules and complex materials. The authors conclude that the success of mW in reproducing water's properties suggests that the formation of tetrahedral configurations is more crucial than the specific nature of intermolecular interactions.