{A new|A brand new} ReaxFF reactive force field has been {developed|created} for metal carbonate systems {including|such as|which includes|like} Na+, Ca2+, and Mg2+ cations {and the|and also the|as well as the|along with the|plus the} CO32- anion. This force field is {fully|totally|completely} transferable with {previous|prior|earlier|preceding} ReaxFF water and water/electrolyte descriptions. The Me-O-C three-body valence angle parameters and Me-C non-reactive parameters {of the|from the|in the|on the|with the|of your} force field {have been|happen to be|have already been} optimized against quantum mechanical calculations {including|such as|which includes|like} equations of states, heats of formation, heats of reaction, angle distortions and vibrational frequencies. The new metal carbonate force field has been validated {using|utilizing|making use of|employing|working with|applying} molecular dynamics simulations to study solvation and reactivity of metal and carbonate ions in water at 300 K and 700 K. The coordination radius and self-diffusion coefficient show {good|great|excellent|very good|fantastic|superior} consistency with {existing|current} experiments and simulations {results|outcomes|final results|benefits}. The angular distribution {analysis|evaluation} explains the structural preference of carbonate ions to {form|type|kind} carbonates and bicarbonates, {where|exactly where} Na+ predominantly {forms|types} carbonates {due to|because of|as a result of|on account of|resulting from|as a consequence of} lesser angular strain, {while|whilst|although|even though|when|though} Ca2+ and Mg2+ {prefer|favor|choose} to {form|type|kind} bicarbonates monodentate in nature. Residence time distribution analyses on {different|various|distinct|diverse|unique|distinctive} systems reveal the {role|function|part} of ions in accelerating and decelerating dynamics of water and carbonate ions {under|below|beneath} {different|various|distinct|diverse|unique|distinctive} thermodynamic {conditions|circumstances|situations}. The formation and dissolution of bicarbonates and carbonates {in the|within the|inside the} {solution|answer|remedy|resolution|option} {were|had been|have been} explored {on the|around the} basis of protonation capability in {different|various|distinct|diverse|unique|distinctive} systems. The nucleation phenomenon of metal carbonates at ambient and supercritical {conditions|circumstances|situations} is explained {from the|in the} {perspective|viewpoint|point of view} of clusters formation {over|more than} time: Ca2+ ions can {form|type|kind} prenucleation clusters at ambient temperature but shows a saturation with temperature, whereas Na+ and Mg2+ ions show {rapid|fast|speedy} {increase|improve|boost|enhance|raise} in cluster size and {amount|quantity} upon {increasing|growing|escalating|rising} time and temperature. 5-Benzylthio-1H-tetrazole Chemscene 2-(6-Methoxypyridin-2-yl)acetic acid Chemscene PMID:23399686
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