A deep insight of solubility behavior, mechanical quantum, thermodynamic, and mechanical properties of Pebax-1657 polymer blends with various types of vinyl polymers: A mechanical quantum and molecular dynamics simulation study

Spectroscopic and Simulation Insights into the Corrosion Mechanism of Sulfite on Titanium

“…As shown in Figure a, the COMPASS forcefield is used to construct the aqueous solution periodic molecular cell. The COMPASS III force field was applied to compute the simulation’s bond, angle, and dihedral interactions during the molecular dynamics simulation in this study, which has been proven to be productive in scrutinizing the properties of a broad range of molecules, polymers, and condensed phases. , For full relaxation of the system, molecular dynamics simulation is performed continually under the NVT ensemble and the NPT ensemble with a step scale of 0.1 fs and relaxation time scale of 100 ps . The simulated conditions are run at 298 K and 101 kPa using the Nose thermostat and the Berendsen barostat.…”

“…18,19 For full relaxation of the system, molecular dynamics simulation is performed continually under the NVT ensemble and the NPT ensemble with a step scale of 0.1 fs and relaxation time scale of 100 ps. 20 The simulated conditions are run at 298 K and 101 kPa using the Nose thermostat and the Berendsen barostat. The equilibrium system runs a 1000 ps molecular dynamics simulation at the NVE ensemble to obtain the statistical structure information.…”

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO3-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

“…PEX and PVDF were prepared by utilizing the MS’ block copolymer and homopolymer sections with the help of the built-in modules of the package. PEX copolymers were composed of two components, a hard component (PA6) and a soft component (PEO), in which the ratio of repeating units is 11/3, resulting in a weight ratio of 60/40 for PA6 to PEO. , The functional PEX-CHS was produced by leveraging the Fragments Browser module of the MS software. The best molecular configuration and Mulliken charges were obtained by optimizing geometries on all configurations employing the Dmol module for up to 1000 iterations.…”

Simulation Study on the Screening of Hydrophobic Surface Materials for Pipeline Drag Reduction Based on Adsorption Properties

“…The geometry optimization task in the Forcite module was employed during each simulation step to optimize the simulation cells and eliminate unfavorable contacts between each system using the smart algorithm, which comprises two steepest descents and conjugate gradients. , Then, 10 cycles of annealing with a cycle period of 100 ps were performed under the NVT system synthesis (constant number of particles, volume, and temperature) to eliminate residual stress and make the structure distribution more reasonable. The temperature range of the cycle is 298–598 K, and the system temperature was maintained using a Nosé–Hoover algorithm . Ewald and Atom-Based integration methods were applied for modeling and calculation of the electrostatic and van der Waals energy potential at constant temperatures.…”

“…The temperature range of the cycle is 298−598 K, and the system temperature was maintained using a Nose−Hoover algorithm. 42 Ewald and Atom-Based integration methods were applied for modeling and calculation of the electrostatic and van der Waals energy potential at constant temperatures. The non-bonding cutoff distance was set to 12.5 Å to evaluate the non-bonding interactions.…”