(447g) Density Functional Theory Investigation of Mxenes: Amino Acid Adsorption and Mechanical Properties
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Materials Engineering and Sciences Division
Two-Dimensional Materials and Thin Films
Monday, November 6, 2023 - 2:15pm to 2:30pm
Specifically, the Adsorption Locator module within Biovia Materials Studio was used to sample adsorption configurational space through Monte Carlo simulation, using the COMPASS and Universal classical force fields.[3]â[5]After identifying the most energetically stable physisorption configurations, these same configurations were used as starting structures for subsequent density functional theory (DFT) quantum chemical calculations. DFT calculations are conducted using the DMOL3 module within Materials Studio.[6] The generalized gradient approximation with PBE functional, Grimmeâs DFT-D dispersion correction, and a DNP basis set are used for all calculations.[7]â[9] In addition to vacuum calculations, we have also studied the effect of liquid water solvent on adsorption by implementing the COSMO continuum solvation model.[10]
DFT methods are also widely implemented to theoretically predict the structural and mechanical properties of new materials due to their accuracy (within 10% of experimental).[11], [12] As such, we have also investigated the structural and mechanical properties for our functionalized Ti3CN systems using DFT to report the archetypal surfaces for biomedical application. A comparative analysis between the binding and structural/mechanical properties of Ti3CN and graphene will also be presented.
[1] J. Huang, Z. Li, Y. Mao, and Z. Li, âProgress and biomedical applications of MXenes,â Nano Select, vol. 2, no. 8, pp. 1480â1508, Aug. 2021, doi: 10.1002/NANO.202000309.
[2] L. Chen, X. Dai, W. Feng, and Y. Chen, âBiomedical Applications of MXenes: From Nanomedicine to Biomaterials,â Acc Mater Res, vol. 3, no. 8, pp. 785â798, Aug. 2022, doi: 10.1021/ACCOUNTSMR.2C00025/SUPPL_FILE/MR2C00025_SI_001.PDF.
[3] H. Sun, âCOMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds,â Journal of Physical Chemistry B, vol. 102, no. 38, pp. 7338â7364, Sep. 1998, doi: 10.1021/JP980939V.
[4] A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff, âUFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations,â J Am Chem Soc, vol. 114, no. 25, pp. 10024â10035, Dec. 1992, doi: 10.1021/JA00051A040/SUPPL_FILE/JA00051A040_SI_001.PDF.
[5] https://www.3dsbiovia.com/products/datasheets/adsorption-locator.pdf
[6] B. Delley, âFrom molecules to solids with the DMol3 approach,â J Chem Phys, vol. 113, no. 18, p. 7756, Oct. 2000, doi: 10.1063/1.1316015.
[7] B. Delley, âAn allâelectron numerical method for solving the local density functional for polyatomic molecules,â J Chem Phys, vol. 92, no. 1, p. 508, Aug. 1998, doi: 10.1063/1.458452.
[8] S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, âA consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu,â J Chem Phys, vol. 132, no. 15, p. 154104, Apr. 2010, doi: 10.1063/1.3382344.
[9] J. P. Perdew, K. Burke, and M. Ernzerhof, âGeneralized Gradient Approximation Made Simple,â Phys Rev Lett, vol. 77, no. 18, p. 3865, Oct. 1996, doi: 10.1103/PhysRevLett.77.3865.
[10] F. Eckert and A. Klamt, âFast solvent screening via quantum chemistry: COSMO-RS approach,â AIChE Journal, vol. 48, no. 2, pp. 369â385, Feb. 2002, doi: 10.1002/AIC.690480220.
[11] B. Winkler, M. Hytha, M. C. Warren, V. Milman, J. D. Gale, and J. Schreuer, âCalculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite,â Zeitschrift fur Kristallographie, vol. 216, no. 2, pp. 67â70, Feb. 2001, doi: 10.1524/ZKRI.216.2.67.20336/MACHINEREADABLECITATION/RIS.
[12] V. Milman and M. C. Warren, âElastic properties of TiB2 and MgB2,â Journal of Physics: Condensed Matter, vol. 13, no. 24, pp. 5585â5595, Jun. 2001, doi: 10.1088/0953-8984/13/24/304.