2018
DOI: 10.1146/annurev-matsci-070317-124327
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Simulation of Crystallization of Biominerals

Abstract: Biominerals are crucial materials that play a vital role in many forms of life. Understanding the various steps through which ions in aqueous environment associate to form increasingly structured particles that eventually transform into the final crystalline or amorphous poly(a)morph in the presence of biologically active molecules is therefore of great significance. In this context, computer modeling is now able to provide an accurate atomistic picture of the dynamics and thermodynamics of possible associatio… Show more

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Cited by 30 publications
(35 citation statements)
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“…a mineral seed or an organic material, and requires the formation and subsequent growth of a nucleus on the existing surface. It is not known if ions or clusters of species are involved in these processes 25,27 . Much of the existing literature on biomolecule interactions during CaCO 3 precipitation focuses on calcite and vaterite rather than aragonite and there are contradictory reports of biomolecule effects.…”
Section: Resultsmentioning
confidence: 99%
“…a mineral seed or an organic material, and requires the formation and subsequent growth of a nucleus on the existing surface. It is not known if ions or clusters of species are involved in these processes 25,27 . Much of the existing literature on biomolecule interactions during CaCO 3 precipitation focuses on calcite and vaterite rather than aragonite and there are contradictory reports of biomolecule effects.…”
Section: Resultsmentioning
confidence: 99%
“…When dealing with estimates of crystal nucleation rates obtained by means of atomistic simulations, the community has identified several outstanding issues through the years. Amongst the usual suspects, we can find the intrinsic limia) Electronic mail: D.Quigley@warwick.ac.uk b) Electronic mail: G.Sosso@warwick.ac.uk tations of the models we use to describe the interactions between atoms, or particles, or molecules [9][10][11] . In addition, the rather dated theoretical framework provided by classical nucleation theory (CNT), whilst proving to be remarkably accurate in many cases, has been repeatedly put into question within the last few years 12,13 .…”
Section: Introductionmentioning
confidence: 99%
“…Today, molecular simulations can help to gain detailed comprehension of involved mechanisms of crystal nucleation and growth. [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] However, there are not many computational studies on mechanisms of crystals nucleation and growth applied to membrane-assisted crystallization. [13,14] To our knowledge, only the influence of a hydrophobic polymeric membrane of polypropylene (PP) and PVDF was observed computationally to reduce nucleation times in comparison with NaCl crystallization in simple bulk solution.…”
Section: Introductionmentioning
confidence: 99%