Thermodynamic and Kinetic Parameters for Calcite Nucleation on Peptoid and Model Scaffolds: A Step toward Nacre Mimicry

Nielsen, Anne R.; Jelavić, Stanislav; Murray, Daniel; Rad, Behzad; Andersson, Martin P.; Ceccato, Marcel; Mitchell, Andrew C.; Stipp, Susan L. S.; Zuckermann, Ronald N.; Sand, Karina K.

doi:10.1021/acs.cgd.0c00029

Title: Thermodynamic and Kinetic Parameters for Calcite Nucleation on Peptoid and Model Scaffolds: A Step toward Nacre Mimicry

Journal Article · Fri Apr 24 00:00:00 EDT 2020 · Crystal Growth and Design

DOI:https://doi.org/10.1021/acs.cgd.0c00029· OSTI ID:1698055

Nielsen, Anne R. ^[1];

^[1]; Murray, Daniel ^[2];

^[2];

^[1]; Ceccato, Marcel ^[1]; Mitchell, Andrew C. ^[3]; Stipp, Susan L. S. ^[1];

^[2];

^[3]

Nano-Science Center, Department of Chemistry, University of Copenhagen, Copenhagen, Denmark
Biological Nanostructures Facility, The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California, United States
Department of Geography & Earth Sciences, Aberystwyth University, Aberystwyth, United Kingdom

The production of novel composite materials, assembled using biomimetic polymers known as peptoids (N-substituted glycines) to nucleate CaCO₃, can open new pathways for advanced material design. However, a better understanding of the heterogeneous CaCO₃ nucleation process is a necessary first step. We determined the thermodynamic and kinetic parameters for calcite nucleation on self-assembled monolayers (SAMs) of nanosheet-forming peptoid polymers and simpler, alkanethiol analogues. We used nucleation rate studies to determine the net interfacial free energy (γ_net) for the peptoid-calcite interface and for SAMs terminated with carboxyl headgroups, amine headgroups, or a mix of the two. We compared the results with γ_net determined from dynamic force spectroscopy (DFS) and from density functional theory (DFT), using COSMO-RS simulations. Calcite nucleation has a lower thermodynamic barrier on the peptoid surface than on carboxyl and amine SAMs. From the relationship between nucleation rate (J₀) and saturation state, we found that under low-saturation conditions, i.e. <3.3 (pH 9.0), nucleation on the peptoid substrate was faster than that on all of the model surfaces, indicating a thermodynamic drive toward heterogeneous nucleation. When they are taken together, our results indicate that nanosheet-forming peptoid monolayers can serve as an organic template for CaCO₃ polymorph growth.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); European Research Council (ERC)

Grant/Contract Number:: AC02-05CH11231; 3517; 663830

OSTI ID:: 1698055

Alternate ID(s):: OSTI ID: 1760251

Journal Information:: Crystal Growth and Design, Journal Name: Crystal Growth and Design Vol. 20 Journal Issue: 6; ISSN 1528-7483

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: France

Language:: English

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