Molecular dynamics simulation of thermal behavior of nanofluid flow in a nanochannel with Cetryltrimethylammoniu Bromide surfactant molecules

Yu, Qibing; Alameri, Ameer A.; Alizadeh, As’ad; Hekmatifar, Maboud; AL-Khafaji, Mohsin O.; Shabolaghi, Kianoush Ramezani; Ahmad, Nafis; Alshehri, Ahmed; Nassajpour-Esfahani, Navid; Toghraie, Davood; Hadrawi, Salema K.

doi:10.1016/j.molliq.2022.120938

Cited by 6 publications

(2 citation statements)

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“…The Q5 software package was applied to perform Assisted Model Building with Energy Refinement (AMBER) and measure GAFF force fields, and calculate the free energy of several molecules [3]. To increase efficiency and reduce the systems' size in thermal conductivity (Knf) of water-copper, NF was examined as a function of nanochannel wall temperature, copper nanoparticle (NP) size, and force field type (DREIDING, Universal Force Field (UFF), and CHARM) [4]. In recent work, Avogadro software has been used for simulating the interaction between 12 metal atoms with an apigenin model structure to determine the energy minimization.…”

Section: Introductionmentioning

confidence: 99%

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Computational-Simulation-Based Behavioral Analysis of Chemical Compounds

et al. 2023

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This research focuses on obtaining the behavior of chemical compounds with respect to their molecular weight and optimization energy based on the variation in properties in organic carbon links. Here, behavioral analysis of compounds is used in the application of a metal organic framework to denote the high-grade compounds. The grade was selected based on the essential measure of optimization energy and molecular weight, and in turn, depicts the stability of material. Computation of the optimization energy and molecular weight of chemical compounds was performed with Avogadro software. Several force fields can be considered to compute optimized energy. Exclusively, three force fields, namely, the Universal Force Field (UFF), the General Amber Force Field (GAFF), and the Ghemical force field (Ghemical) were selected from Avogadro as these were more relevant to compounds considered in this research. The various chemical compounds examined in this work are Aluminum (Al), Boron (Br), Calcium (Ca), Chlorine (Cl), Indium (In), Potassium (K), Scandium (Sc), Silicon (Si), and Tungsten (W). Hence, molecular modeling of different compounds incorporated with three different force fields was evaluated in this work. In this study, we found that the In structure has more energy reduction, of 22.673 kJ mol−1 in UFF, when compared with the other two force fields. Thus, In has higher potential with more stability.

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Section: Introductionmentioning

confidence: 99%

“…This research was crucial for overcoming the problem of drugs adhering to nanoparticles. To improve the stability, one metal atom was added to the structure of apigenin, for which zinc was formulated as the most suitable metal atom [4].…”

Section: Introductionmentioning

confidence: 99%