Maryam Zarghami Dehaghani's research while affiliated with Nazarbayev University and other places

... A wide range of membrane materials, including polymer films, such as polyamide [8], and nanomaterials, such as zeolites [9][10][11], metal organic frameworks (MOFs) [12], nanotubes [13], and graphene and its derivatives [14], are used for water desalination. Nanoporous graphene (NPG) is a promising candidate material for RO membranes for water desalination thanks to its several unique features, such as excellent chemical stability (higher than that of a polyamide film) in harsh environments, high resistance to chlorine and fouling, excellent mechanical strength, tunable permeability by varying the pore size and its distribution, and high selectivity for various salts [15,16]. ...

... The thermal conductivity of PBXs was calculated through a reverse non-equilibrium MD (rNEMD) [45,46], whose advantage was fast convergence of the temperature gradient in a non-equilibrium stable system. For the rNEMD, we used the Muller-Plathe algorithm to exchange kinetic energy between atoms in the hot region and cold region. ...

... However, conducting mechanical testing on two-dimensional carbon materials through experimental means is challenging due to limitations and errors in material preparation and experimental methods. Consequently, an increasing number of researchers are turning to numerical simulation methods to investigate the mechanical properties of carbon allotropes [22][23][24][25][26][27][28][29][30][31][32][33][34][35]. Peng et al. [36] employed first-principles calculations to predict the impact of pressure on graphyne's second-order elastic constants, in-plane Young's modulus, and Poisson's ratio. ...

... Despite only being synthesized two years ago, the ohs structure has already attracted a significant amount of interest due to its novel properties in electronic band structure [19][20][21], phonon heat transport [22][23][24], thermoelectricity [25], mechanical properties [23], hydrogen evolution reaction [26], and superconductivity (T c = 0.59 K) [19,27]. Moreover, the above-mentioned properties of the biphenylene network (BPN) could be further regulated by atomic doping or adsorption [28][29][30][31][32][33][34][35][36][37][38]. * Corresponding author: hxsong555@163.com ...

... The MD simulation seemed to be an effective method for capturing the mechanical properties and thermal conductivity of a variety of nanostructures [23][24][25]. The effect of electrons' movements is not considered in this simulation method. ...

... It consists of adjacent octagonal, hexagonal, and square rings (4-6-8 rings), which is commonly referred to as the "ohs" structure. Despite only being synthesized two years ago, the ohs structure has already attracted a significant amount of interest due to its novel properties in electronic band structure [19][20][21], phonon heat transport [22][23][24], thermoelectricity [25], mechanical properties [23], hydrogen evolution reaction [26], and superconductivity (T c = 0.59 K) [19,27]. Moreover, the above-mentioned properties of the biphenylene network (BPN) could be further regulated by atomic doping or adsorption [28][29][30][31][32][33][34][35][36][37][38]. ...

... While corresponding constitutive laws and damage criteria are prerequisites for describing elastoplastic deformation behavior of grain interior by FE simulations of polycrystalline materials, instrumented high temperature nanoindentation experiment has been widely utilized to derive temperature-dependent mechanical properties of a variety of materials at nano/micro-scale [19][20], which service as input data for grain interior in corresponding FE simulation. Since the experimentally-operated temperature range of high temperature nanoindentation is usually limited up to around 1000 K [21], molecular dynamics (MD) simulation-based theoretical investigation is primarily used to extend the operating temperature range of various materials [22][23][24], such as diamond up to 1200 K [22] and zirconia up to 1100 K [25], etc. ...

... Therefore, thermal conductivity in this structure is caused by both phonons and electrons transports [12]. molecular dynamics (MD) calculations have opened a new window in the world of nanotechnology to understand the thermal properties of nanomaterials better [13]. There are some advantages of using MD calculations to calculate thermal properties of nanomaterials, such as high accuracy with experimental results [14], cost-effective calculations compared with the other atomistic methods [15], capable of modeling a lot of atoms [16], and a wide range of usage in biomedical applications [17,18]. ...

... Therefore, several methods were developed to increase the survival of active peptides under physiological conditions, including encapsulation using hydrogels, liposomes, nano/micro-particles and cyclodextrins. Although only a few literatures reported the encapsulation of XOD inhibitory peptides and compared the anti-hyperuricemia effects between the free form and the encapsulated peptides by oral administration, these strategies have been successfully applied to protect peptides with neuroprotective, antimicrobial and antioxidant activities against proteases and enhance the bioavailability in vivo [75][76] . ...

... In this regard, several efforts were dedicated to learn details of such reactions and interactions, in which a general adsorbent phenomenon was developed for the functions of nanostructures [25][26][27][28]. Not only the pure carbon nanostructures, but also their modifications and derivatives yielded more efficient features for involving in the specific applications and functions towards a selective substance [29][30][31][32]. To this aim, the structural and electronic features were used to recognize the considered models to show their availability and related functions [33][34][35][36]. ...