Molecular simulation study of polyurethane membranes

Rahmati, Mahmoud; Modarress, Hamid; Gooya, R.

doi:10.1016/j.polymer.2012.02.051

Cited by 81 publications

(45 citation statements)

References 31 publications

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“…In the NPT ensemble the number of molecules, N, pressure, P, and the temperature, T, of the system are kept constant. To control pressure (at 1 atm) and temperature (at 308.15 K) of the system, the Andersen barostat and Nose thermostat were utilized [63,64]. The equations of motion were integrated by the velocity Verlet algorithm with a time step of 1 fs for all simulation runs.…”

Section: Construction Of Amorphous Cellsmentioning

confidence: 99%

“…The equations of motion were integrated by the velocity Verlet algorithm with a time step of 1 fs for all simulation runs. The electrostatic interactions were calculated by the Ewald method [64] with the accuracy 0.001 kcal/mol and the van der Waals interactions were approximated by the Lennard-Jones 6-12 function with cut-off distance of 10-18 Å (with a spline width of 0.1 nm and a buffer width of 0.05 nm) which this range of cut-off distance was less than half of the cell length (the cell length, in this study, is varied from 20.3570.22 Å to 36.12 70.85 Å). On the endpoint of the NPT run to obtain equilibrium molecular structure, an additional 500 ps NVT (T ¼308.15 K) run was performed, and the atomic trajectories were recorded every 1 ps for the subsequent analysis [65].…”

Section: Construction Of Amorphous Cellsmentioning

confidence: 99%

“…To simulate the absorption in the process of gas penetration into the membrane, the sorbate molecules can be translated, rotated, created and destroyed at random probabilities. By displacing randomly a penetrate gas molecule in the x, y, or z directions, the translational move with an acceptance probability (P acc ), as expressed by the following equation, was calculated [64,71]:…”

Section: Solubilitymentioning

confidence: 99%

“…(3). The acceptance probability of gas creation and destruction are respectively expressed by the following equations [64,71]:…”

Section: Solubilitymentioning

confidence: 99%

See 3 more Smart Citations

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Golzar

Amjad‐Iranagh

Amani

et al. 2014

Journal of Membrane Science

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121

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Section: Construction Of Amorphous Cellsmentioning

confidence: 99%

Section: Construction Of Amorphous Cellsmentioning

confidence: 99%

Section: Solubilitymentioning

confidence: 99%

“…(3). The acceptance probability of gas creation and destruction are respectively expressed by the following equations [64,71]:…”

Section: Solubilitymentioning

confidence: 99%

See 2 more Smart Citations

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Golzar

Amjad‐Iranagh

Amani

et al. 2014

Journal of Membrane Science

Self Cite

121

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“…Molecular dynamics (MD) simulation is an effective investigation approach for calculating the properties of polymeric microstructures [5][6][7][8][9] after dynamic and equilibrium. Meanwhile, MD simulation has previously been used to study the membranes' permeability of gaseous mixture and organic liquid mixture.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation on the Separation of Ethanol/Water in the New 6FDA/mODMS Membranes

Zhao¹,

Deng²,

Zhao³

et al. 2015

Proceedings of the 2015 International Symposium on Material, Energy and Environment Engineering

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Abstract. It is well known that 4,4'-hexafluoro isopropylidene-phthalic anhydride(FDA) has higher permeability and selectivity. It is contributed to -CF group contained in polyimide structure material. In this study, the diffusion properties of a,w-bis(3-aminopropyldimethyl) oligodimethylsiloxane (ODMS) fragment impact on 6FDA were studied. Molecular simulation techniques and Grand canonical Monte Carlo(GCMC)calculations were adopted for predicting the permeability of C2H5OH and H2O in the three new polymers membranes. The membranes considered in this work were synthesized from 6FDA and ODMS. The sorption and diffusion properties of C2H5OH and H2O were calculated. The results show that the 6FDA/6ODMS presents higher permeability than 6FDA/2ODMS and 6FDA/4ODMS. With the longer of ODMS segments in the repeat units, the permeability and selectivity of C 2 H 5 OH/H2O increase in the order of 6FDA/2ODMS< 6FDA/4ODMS< 6FDA/6ODMS. The length of molecular chains becomes longer with the ODMS fragments increased, which leads to the gap between the molecular chains becoming larger. Due to the free volume in the system increases, it is more conducive to the larger molecular volume through the membrane. Hence, it can be predicted that the 6FDA/6ODMS is the best for the separation of C2H5OH/H2O.

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Restricted Equilibrium Swelling of n‐Alkanes Posed by Ginger Spent Filled Polyurethane Green Composites during Sorption, Desorption, Resorption, and Redesorption Processes

Chethana¹,

Siddaramaiah²

2016

Adv Polym Technol

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Polyurethane (PU) based green composites with varying amounts of ginger spent (GS) have been fabricated and characterized for swelling and molecular transport behaviors in n-alkane probe molecules. Sorption-desorption-resorptionredesorption (S-D-RS-RD) behaviors have been performed to determine the true factor for transport coefficient. Sorption results are obtained by a gravimetric method and diffusion coefficient (D) has been calculated using Fick's equation for the linear data points of time-dependent sorption/resorption curves. The observation was made that diffusion coefficient follows Fick's rule. Sorption studies have been carried out at 25, 40, and 60°C. A significant increase in sorption values has been noticed with raise in temperature. Sorption (S) and diffusion (D) coefficients of n-alkanes depend on GS content in PU matrix. From the temperature dependence of diffusion and permeation (P) coefficients, the Arrhenius activation parameters have been used to estimate activation parameters such as diffusion (E D ) and permeation (E P ). Thermodynamic parameters such as enthalpy ( H) and entropy ( S) have been interpreted for sorption/resorption results. The percentage weight change for desoption and redesorption processes has been recorded; these results depend on the volatility of the penetrant molecules. C

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Molecular simulation study of polyurethane membranes

Cited by 81 publications

References 31 publications

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Molecular Dynamics Simulation on the Separation of Ethanol/Water in the New 6FDA/mODMS Membranes

Restricted Equilibrium Swelling of n‐Alkanes Posed by Ginger Spent Filled Polyurethane Green Composites during Sorption, Desorption, Resorption, and Redesorption Processes

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