NDLI: Molecular dynamics simulations of the interaction of citric acid with the hydroxyapatite (0001) and (011ˉ0) surfaces in an aqueous environment

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CrystEngComm Vol -19

CrystEngComm Vol -9

CrystEngComm Vol - 9 Issue - 12

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Contents and Chemical Technology ( CrystEngComm Vol - 9 Issue - 12 )

Introduction to the special issue on biomineralization

New insights into mechanisms of biomolecular control on growth of inorganic crystals

Porous calcite single crystals grown from a hydrogel medium

Biomineralization of calcium carbonate: structural aspects

Polymeric admixtures effects on calcium carbonate crystallization: relevance to cement industries and biomineralization

Asprich mollusk shell protein: in vitro experiments aimed at elucidating function in CaCO₃ crystallization

Molecular dynamics simulations of the interaction of citric acid with the hydroxyapatite (0001) and (011ˉ0) surfaces in an aqueous environment

Aspartic acid as a crystal growth catalyst

Structural adaptability in an organic template for CaCO₃ mineralization

Nacre biocrystal thermal behaviour

Calcium carbonate thin films as biomaterial coatings using DNA as crystallization inhibitor

Common crystallographic control in calcite biomineralization of bivalved shells

Calcite shape modulation through the lattice mismatch between the self-assembled monolayer template and the nucleated crystal face

Synthesis-dependant structural variations in amorphous calcium carbonate

Fine structure of nacre revealed by solid state ¹³C and ¹H NMR

The composition of the mineralized cuticle in marine and terrestrial isopods: A comparative study

The chemical compositions of dentine and enamel from recent reptile and mammal teeth—variability in the diagenetic changes of fossil teeth

Octocoral sclerite ultrastructures and experimental approach to underlying biomineralisation principles

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Molecular dynamics simulations of the interaction of citric acid with the hydroxyapatite (0001) and (011ˉ0) surfaces in an aqueous environment

Content Provider	Royal Society of Chemistry (RSC)
Author	Leeuw, N. H. de Rabone, J. A. L.
Copyright Year	2007
Abstract	Molecular dynamics simulations are employed to investigate the adsorption of citric acid molecules to the (0001) and (010) surfaces of hydroxyapatite. An aqueous environment is added through the explicit introduction of water molecules in the simulation cell. The citric acid is found to attach to the surfaces, rather than remain in the bulk water and the calculated average adsorption energies are +291.4 kJ mol−1 and −17.4 kJ mol−1 for the (0001) and (010) surfaces respectively. Citric acid thus adsorbs to the (010) surface and hence would inhibit growth of this surface more effectively than growth of the (0001) plane with which it does not interact strongly in an aqueous environment where the water competes with the citric acid for adsorption. The implication is that the hydroxyapatite crystal would grow more rapidly in the [0001] direction than in the [010] direction in the presence of citric acid, leading to elongation in the c-direction and more pronounced expression of the (010) surface in the hydroxyapatite morphology.
Starting Page	1178
Ending Page	1186
Page Count	9
File Format	HTM / HTML PDF
ISSN	14668033
Volume Number	9
Issue Number	12
Journal	CrystEngComm
DOI	10.1039/b710974a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Subscribed
Subject Keyword	Acid Adsorption Hydroxylapatite Molecular dynamics
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Materials Science

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