Prediction of Interaction of Citric Acid Modified Cellulose with Water Region Using Molecular Modelling Technique

Abstract:

In this paper, chemically modified cellulose was used instead of cellulose as it offers higher adsorption capacities, great chemical strength and good resistance to heat. As part of Phyto-Adsorption Remediation Method, citric acid modified cellulose (CAMC) was used to treat ferric ion. However, there is a large possibility that CAMC molecule might interact with water molecule that contain hydrogen bond and hence pose as a competitor to ferric acid and reduces the efficiency of CAMC in ferric ion removal. Thus, the aim of this work is to identify the most stable hydrogen bond between CAMC and water, by using a computational technique. The interaction between the water molecules and CAMC was observed by varying the volume of water molecule with modified cellulose by an expansion in amorphous region. The simulation result shows that for water loading less than 20 molecules, the interaction between water molecules and CAMC is higher at temperature 311K, whilst for water loading higher than 20 molecules, the interaction weakens at higher temperature. This work proves that water molecules have the tendency to bind to carboxyl group of glucose, to oxygen of ester and to oxygen of anhydride acid of the CAMC molecule, which might pose a competition for ferric acid removal. The calculation of coordination number has shown that the number of atoms present in the first hydration shell (of radius < 2.5Å) is more as the temperature increases from 298K to 311K, which indicates that the adsorption is better at higher temperature. For hydration shell at radius >2.5Å, cell temperature is not significant to the number of atoms present.

• Periodical: Key Engineering Materials (Volume 797)
• Pages: 118-126
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.797.118
• Online since: March 2019
• Authors: Nornizar Anuar, Wan Nor Asyikin Wan Mohamed Daid, Sopiah Ambong Khalid, Sarifah Fauziah Syed Draman, Siti Rozaimah Sheikh Abdullah
• Keywords: Adsorption, Dynamic Simulation, Hydrogen Bond, Non-Bonded Interaction

References

[1] T. Shen, S. Gnanakaran. The stability of cellulose: A perspective from the statistical mechanics of hydrogen bond networks. Biophys. J. 96 (2009), 100–101.

[2] J. Bian, F. Peng, X-P. Peng, P. Peng, F. Xu, R-C. Sun. Acetic acid enhanced purification of crude cellulose from sugarcane baggase: Structural and morphological characterization, Bioresources. 7 (2012) 4626–4639.

DOI: 10.15376/biores.7.4.4626-4639

[3] A. Demirbas, Heavy metal adsorption onto agro-based waste materials: A review. Journal of Hazardous Materials. 157 (2008) 220–229.

DOI: 10.1016/j.jhazmat.2008.01.024

[4] D. S. Malik, C. K. Jain, A. K. Yadav. Removal of heavy metals from emerging cellulosic low-cost adsorbents: a review. Appl. Water Sci. 7 (2016) 2113–2136.

DOI: 10.1007/s13201-016-0401-8

[5] S. Hokkanen, A. Bhatnagar, M. Sillanpää, A review on modification methods to cellulose-based adsorbents to improve adsorption capacity, Water Res. 91 (2016) 156–173.

DOI: 10.1016/j.watres.2016.01.008

[6] J. A. Avila Ramirez, E. Fortunati, J. M. Kenny, L. Torre, M. L. Foresti. Simple citric acid-catalyzed surface esterification of cellulose nanocrystals, Carbohydrate Polymers. 157 (2017) 1358 –1364.

DOI: 10.1016/j.carbpol.2016.11.008

[7] D.W. O'Connell, C. Birkinshaw, T. F. O'Dwyer. Heavy metal adsorbents prepared from the modification of cellulose: A review, Bioresource Technology. 99 (2008) 6709–6724.

DOI: 10.1016/j.biortech.2008.01.036

[8] D. Firmansyah, B. Rumhayati, Masruri. Modification of pineapple leaf cellulose with citric acid for Fe2+ adsorption, International Journal of Chem. Tech. Research, 10 (2017), 674-680.

[9] X. M. Li, Y. R. Tang, X. Cao, D. Lu, F. Luo, W. Shao. Preparation and evaluation of orange peel cellulose adsorbents for effective removal of cadmium zinc cobalt and nickel, Colloids and Surfaces A: Physicochemical Engineering Aspects. 317 (2008) 512-521.

DOI: 10.1016/j.colsurfa.2007.11.031

[10] C. Tejada, A. Herrera, and E. Ruiz. Kinetic and isotherms of biosorption of Hg (II) using citric acid treated residual materials, Ing. y Competividad. 18 (2016) 113 – 123.

DOI: 10.25100/iyc.v18i1.2182

[11] J. S. Yadav, M. Soni, A. Lashkari, Equilibrium and kinetic studies of zinc (II) ion adsorption from aqueous solution by modified soybean hulls. Int. Ref. J. Eng. Sci. 6 (2017) 30–35.

[12] J. D. McSweeny, R. M. Rowell, S.-H. Min. Effect of citric acid modification of aspen wood on sorption of copper ion. J. Nat. Fibers. 3 (2006) 35–41.

DOI: 10.1300/j395v03n01_05

[13] R. G. Raj, B. V. Kokta. Mechanical properties of surface-modified cellulose fiber—thermoplastic composites, in: R. M. Rowell, T. P. Schultz, R. Narayan (Eds.), Emerging Technologies for Materials and Chemicals from Biomass, American Chemical Society, Washington, 1992, p.76–87.

DOI: 10.1021/bk-1992-0476.ch006

[14] R. T. Morrison, R. N. Boyd, Organic Chemistry, sixth ed., Prentice-Hall, Inc., New Jersey, (1992).

[15] A. C. Khazraji, S. Robert. Self-Assembly and intermolecular forces when cellulose and water interact using molecular modelling, Journal of Nanomaterials. 12 (2013), 1-10.

DOI: 10.1155/2013/745979

[16] T. Egami, S. J. . Billinge, Underneath the Bragg Peaks, second ed., Pergamon, Oxford, (2012).

[17] T. Nguyen, H. Ngo, W. Guo, J. Zhang, S. Liang, Q. Yue, Q. Li, T. Nguyen. Applicability of agricultural waste and by-products for adsorptive removal of heavy metals from wastewater, Bioresource Technology. 148 (2013) 574–585.

DOI: 10.1016/j.biortech.2013.08.124

[18] K. J. Johnson, R. T. Cygan, J. B. Fein. Molecular simulations of metal adsorption to bacterial surfaces, Geochim. Cosmochim. Acta, 70 (2006) 5075–5088.

DOI: 10.1016/j.gca.2006.07.028

[19] C. Y. Kuo, C. H. Wu, M. J. Chen. Adsorption of lead ions from aqueous solutions by citric acid-modified celluloses, Desalin. Water Treat., 55 (2015) 1264–1270.

DOI: 10.1080/19443994.2014.926460

[20] K. Raghavan, M. R. Reddy, M. L. Berkowitz. A molecular dynamics study of the structure and dynamics of water between dilauroylphosphatidylethanolamine bilayers, Langmuir. 8 (1992) 233–240.

DOI: 10.1021/la00037a043

[21] E. Brini, C. J. Fennell, M. Fernandez-Serra, B. Hribar-Lee, M. Lukšič, K. A. Dill. How water's properties are encoded in its molecular structure and energies, Chem. Rev.117 (2017) 12385–12414.

DOI: 10.1021/acs.chemrev.7b00259

[22] B. O. D. William, C. B. David, E. M. Sylvia. Structural evidence for inter-residue hydrogen bonding observed for cellobiose in aqueous solution, PLOSONE. 7 (2012) 1-10.