Erscheint 4 Ausgaben pro Jahr
ISSN Druckformat: 2572-4258
ISSN Online: 2572-4266
Indexed in
ADSORPTION AND DIFFUSION OF BENZYLPENICILLIN IN NANOPOROUS SILICON
ABSTRAKT
Molecular dynamics simulation of the benzylpenicillin adsorption and transport in nanoporous silicon has been carried out. For μs-scale simulations, the coarse-grained model was developed in which the benzylpenicillin molecule was represented as a material point and its motion in an aqueous solution was described by the Langevin dynamics. The interactions of molecules with each other and with the silicon surface were described by potential functions obtained from all-atom simulations. Nanopores had a cylindrical shape, their diameter ranged from 10 to 50 nm. It was found that near the surface of cylindrical nanopores benzylpenicillin forms an adsorbed layer of molecules with a local density exceeding the average value by almost an order of magnitude. The density of molecules in the adsorbed layer and their diffusion mobility increase with increasing nanopore diameter. The duration of the complete molecule release increases nonlinearly with an increase in the length of the nanopore and the initial density of molecules in its space.
-
Bussi, G. and Parrinello, M., Accurate Sampling using Langevin Dynamics, Phys. Rev. E - Stat. Nonlinear, Soft Matter Physvol. 75, no. 5, p. 056707, 2007.
-
Dmitriev, A.I., Nikonov, A.Y., Shugurov, A.R., and Panin, A.V., Numerical Study of Atomic Scale Deformation Mechanisms of Ti Grains with Different Crystallographic Orientation Subjected to Scratch Testing, Appl. Surf. Sci, vol. 471, pp. 318-327, 2019.
-
Huber, P., Soft Matter in Hard Confinement: Phase Transition Thermodynamics, Structure, Texture, Diffusion and Flow in Nanoporous Media, J. Phys. Condens. Matter, vol. 27, no. 10, p. 103102, 2015.
-
Izrailev, S., Stepaniants, S., Isralewitz, B., Kosztin, D., Lu, H., Molnar, F., Wriggers, W., and Schulten, K., Steered Molecular Dynamics, in Computational Molecular Dynamics: Challenges, Methods, Ideas, P. Deuflhard, J. Hermans, B. Leimkuhler, A.E. Mark, S. Reich, and R.D. Skeel, Eds., Berlin: Springer, pp. 39-65, 1999.
-
Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., and Klein, M.L., Comparison of Simple Potential Functions for Simulating Liquid Water, J. Chem. Phys., vol. 79, no. 2, pp. 926-935, 1983.
-
Kim, W-gwi. and Nair, S., Membranes from Nanoporous 1D and 2D Materials: A Review of Opportunities, Developments, and Challenges, Chem. Eng. Sci., vol. 104, pp. 908-924, 2013.
-
Korchuganov, A.V., Zolnikov, K.P., and Kryzhevich, D.S., Atomic Mechanisms of Stacking Fault Propagation in Copper Crystallite, Mater. Lett, vol. 252, pp. 194-197, 2019.
-
Kryzhevich, D.S., Zolnikov, K.P., Korchuganov, A.V., and Tsukanov, A.A., Simulation of Benzylpenicillin Molecule Distribution in Slit-Shaped Si Nanopores, EPJ Web Conf., vol. 221, p. 01024, 2019.
-
Lerner, M.I., Mikhaylov, G., Tsukanov, A.A., Lozhkomoev, A.S., Gutmanas, E., Gotman, I., Bratovs, A., Turk, V., Turk, B., Psakhye, S.G., and Vasiljeva, O., Crumpled Aluminum Hydroxide Nanostructures as a Microenvironment Dysregulation Agent for Cancer Treatment, Nano Lett., vol. 18, no. 9, pp. 5401-5410, 2018.
-
Meek, S.T., Greathouse, J.A., and Allendorf, M.D., Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials, Adv. Mater., vol. 23, no. 2, pp. 249-267, 2011.
-
Morris, R.E. and Wheatley, P.S., Gas Storage in Nanoporous Materials, Angew. Chemie - Int. Ed., vol. 47, no. 27, pp. 4966-4981, 2008.
-
Narayan, R., Nayak, U.Y., Raichur, A.M., and Garg, S., Mesoporous Silica Nanoparticles: A Comprehensive Review on Synthesis and Recent Advances, Pharmaceutics, vol. 10, no. 3, p. 118, 2018.
-
Padfield, J.M. and Kellaway, I.W., The Diffusion of Penicillin G and Ampicillin through Phospholipid Sols, J. Pharm. Pharmacol., vol. 27, no. 5, pp. 348-352, 1975.
-
Pastor, R.W., Brooks, B.R., and Szabo, A., An Analysis of the Accuracy of Langevin and Molecular Dynamics Algorithms, Mol. Phys., vol. 65, no. 6, pp. 1409-1419, 1988.
-
Plimpton, S., Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comput. Phys., vol. 117, no. 1, pp. 1-19, 1995.
-
Schoch, R.B., Han, J., and Renaud, P., Transport Phenomena in Nanofluidics, Rev. Mod. Phys., vol. 80, no. 3, pp. 839-883, 2008.
-
Stukowski, A., Visualization and Analysis of Atomistic Simulation Data with OVITO-The Open Visualization Tool, Model. Simul. Mater. Sci. Eng., vol. 18, no. 1, p. 015012, 2010.
-
Ying, Y., Ying, W., Li, Q., Meng, D., Ren, G., Yan, R., and Peng, X., Recent Advances of Nanomaterial-Based Membrane for Water Purification, Appl. Mater. Today, vol. 7, pp. 144-158, 2017.
-
Zhang, J., Tang, H., Liu, Z., and Chen, B., Effects of Major Parameters of Nanoparticles on Their Physical and Chemical Properties and Recent Application of Nanodrug Delivery System in Targeted Chemotherapy, Int. J. Nanomed., vol. 12, pp. 8483-8493, 2017.
-
Zhu, Z., Wang, D., Tian, Y., and Jiang, L., Ion/Molecule Transportation in Nanopores and Nano-channels: From Critical Principles to Diverse Functions, J. Am. Chem. Soc., vol. 141, no. 22, pp. 8658-8669, 2019.
-
Zolnikov, K.P., Kryzhevich, D.S., and Korchuganov, A.V., Atomic Mechanisms of High-Speed Migration of Symmetric Tilt Grain Boundaries in Nanocrystalline Ni, Lett. Mater., vol. 9, no. 2, pp. 197-201, 2019.
-
Zolnikov, K.P., Korchuganov, A.V., Kryzhevich, D.S., and Psakhie, S.G., Dynamics of the Formation and Propagation of Nanobands with Elastic Lattice Distortion in Nickel Crystallites, Phys. Mesomech, vol. 21, no. 6, pp. 492-497, 2018.