Molecular insight into COF monolayers for urea sorption in artificial kidneys

Abstract

Urea removal from an aqueous solution is considered a challenge in the biological process. The state of complete kidney destruction is known as an end-stage renal disease (ESRD). Kidney transplant and hemodialysis are the most common methods for confronting ESRD. More recently, wearable artificial kidney (WAK) devices have shown a significant improvement in urea removal performance. However, low efficiency in physical adsorbents is a barrier in developing them. For the first time, the urea adsorption capacity of five types of last-generation covalent organic framework (COF) nanosheets (NSs) was investigated in this study by applying molecular dynamics (MD) simulation tools. To this end, different analyses have been performed to evaluate the performance of each nanoparticle. The MD all-atom (AA) results demonstrated that all introduced COF NSs had urea removal capacity. Among the five NSs, TPA-COF was shown to have the best outcomes. Moreover, coarse-grained (CG) and density functional theory (DFT) simulations were conducted, and the results show that the TPA-COF nanoparticle modified with –OH functional group has even better properties for urea adsorption. The present molecular study sheds new light on COF NSs as an adsorbent for urea removal.

Removal of Pharmaceutical Pollutants from Wastewater Using 2D Covalent Organic Frameworks (COFs): An In Silico Engineering Study

“…Considering the polarity of selected pharmaceutical pollutants, physisorption can occur through hydrogen bonding and dipole interaction. Note that apart from the existence of electronegative atoms, the spatial coordination of atoms in terms of both the angle (less than 30°) and distance (less than 3.5 Å) should be appropriate Table demonstrates the average number of H-bonds.…”

“…We employed an umbrella sampling technique to compute Gibbs free energy, as Jahromi et al described previously. Briefly, a particular pharmaceutical pollutant molecule, which has been attached to the adsorbent during the simulation, is separated by 6 nm using the pull code method, in which 100 distinct configurations are extracted to calculate the Gibbs free energy.…”

“…Recently, the encouraging features of COFs have attracted the interest of many researchers in various processes, namely, energy storage, catalysis, and gas separation. , COFs, known as porous crystalline materials, are composed of light components that are bonded together by a robust covalent connection. The high chemical stability, low density, periodic porosity, large surface area, flexible crystalline structure, and average pore features of COFs make them a promising candidate in the adsorption process. , It is worth noting that apart from all the mentioned characteristics of the orderly porous structure of the COFs, their regenerable property enhance their practical application potential in removing pharmaceutical pollutants from water and wastewater . Recently, COF–SO 3 H was introduced for removing several pharmaceuticals and personal care products from different groups, including nonsteroidal, sulfonamides, fluoroquinolones, and bisphenols in an aqueous solution .…”

Screening of Biocompatible MOFs for the Clearance of Indoxyl Sulfate Using GCMC Simulations

“…Jahromi et al used molecular dynamics methods to study the adsorption of urea in five different types of covalent organic frameworks (COFs). 22 The authors reported that imine-linked COF (TPA-COF) exhibits the highest adsorption capacity of urea. Maleki et al computationally investigated the removal of urea and creatinine from 2D materials such as metal carbides, MXenes, MBenes, and COFs using simulation methods such as molecular dynamics and density functional theory.…”

Effect of the Addition of Graphene Nanoplatelets on the Thermal Conductivity of Rocket Kerosene: A Molecular Dynamics Study

“…The molecular dynamics (MD) method has been widely used in the simulation of two-dimensional materials such as graphene [ 26 , 27 , 28 , 29 , 30 , 31 , 32 ]. For example, in terms of mechanical properties, Ni et al [ 26 ] studied the anisotropic mechanical properties of graphene sheets by using the MD method.…”