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. 2021 Feb 25;6(9):6312-6325.
doi: 10.1021/acsomega.0c06118. eCollection 2021 Mar 9.

Shedding Light on Miniaturized Dialysis Using MXene 2D Materials: A Computational Chemistry Approach

Pegah Zandi  1 , Ebrahim Ghasemy  2 , Mohammad Khedri  3 , Alimorad Rashidi  4 , Reza Maleki  5 , Ahmad Miri Jahromi  5
Affiliations

Shedding Light on Miniaturized Dialysis Using MXene 2D Materials: A Computational Chemistry Approach

Pegah Zandi et al. ACS Omega. .

Abstract

Materials science can pave the way toward developing novel devices at the service of human life. In recent years, computational materials engineering has been promising in predicting material performance prior to the experiments. Herein, this capability has been carefully employed to tackle severe problems associated with kidney diseases through proposing novel nanolayers to adsorb urea and accordingly causing the wearable artificial kidney (WAK) to be viable. The two-dimensional metal carbide and nitride (MXene) nanosheets can leverage the performance of various devices since they are highly tunable along with fascinating surface chemistry properties. In this study, molecular dynamics (MD) simulations were exploited to investigate the interactions between urea and different MXene nanosheets. To this end, detailed analyses were performed that clarify the suitability of these nanostructures in urea adsorption. The atomistic simulations were carried out on Mn2C, Cd2C, Cu2C, Ti2C, W2C, Ta2C, and urea to determine the most appropriate urea-removing adsorbent. It was found that Cd2C was more efficient followed by Mn2C, which can be effectively exploited in WAK devices at the service of human health.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
Total energy of the proposed MXene structures; the reported value for Ti2C is from the Material project site.
Figure 2
Figure 2
Urea interaction electrostatic and van der Waals energy with (a) Cd2C, (b) Mn2C, (c) Cu2C, (d) Ti2C, (e) W2C, and (f) Ta2C and (g) Gibbs free energy for Cd2C, Mn2C, Cu2C, Ti2C, W2C, and Ta2C.
Figure 2
Figure 2
Urea interaction electrostatic and van der Waals energy with (a) Cd2C, (b) Mn2C, (c) Cu2C, (d) Ti2C, (e) W2C, and (f) Ta2C and (g) Gibbs free energy for Cd2C, Mn2C, Cu2C, Ti2C, W2C, and Ta2C.
Figure 3
Figure 3
RDF of urea with W2C, Ti2C, Mn2C, Cu2C, Ta2C, and Cd2C.
Figure 4
Figure 4
RMSD values of urea with W2C, Ti2C, Mn2C, Cu2C, and Cd2C MXenes.
Figure 5
Figure 5
RMSF values of urea with (a) Ta2C, (b) W2C, (c) Ti2C, (d) Cu2C, (e) Mn2C, and (f) W2C.
Figure 6
Figure 6
Number of hydrogen bonds between urea and (a) Cd2C, (b) Cu2C, (c) Mn2C, (d) Ti2C, and (e) W2C, and (f) Ta2C.
Figure 7
Figure 7
Density fluctuations of urea around (a) Mn2C, (c) Cd2C, (f) Ti2C, (g) Ta2C, (h) W2C, and (i) Cu2C and fluctuation of urea in (b) Mn2C and (d, e) Cd2C.
Figure 7
Figure 7
Density fluctuations of urea around (a) Mn2C, (c) Cd2C, (f) Ti2C, (g) Ta2C, (h) W2C, and (i) Cu2C and fluctuation of urea in (b) Mn2C and (d, e) Cd2C.
Figure 8
Figure 8
Radii of gyration for Mn2C, Cu2C, Cd2C, Ti2C, Ta2C, and W2C.
Figure 9
Figure 9
(a) Solvent-accessible surface area (SASA) per time for W2C, Ti2C, Mn2C, Cu2C, Ta2C, and Cd2C; (b) adsorption of urea on MXene structures Mn2C, Ta2C, and Cd2C; and (c) adsorption percentages of W2C, Ti2C, Mn2C, Cu2C, Ta2C, and Cd2C.
Figure 10
Figure 10
Urea adsorption rate of MXenes during the simulations.
Figure 11
Figure 11
Urea desorption rate as a function of time from the Cd2C surface at 150 °C.
Figure 12
Figure 12
(a) Comparison between experimental and simulated urea adsorption. (b) Comparison between simulation and experimental urea concentration in the solution at the beginning and after adsorption by MXenes.
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