Collective absorption of 2,4,6-trinitrotoluene into lipid membranes and its effects on bilayer properties. A computational study

Yang, Hong; Zhou, Mi; Li, Huarong; Liu, Liu; Zhou, Yang; Long, Xinping

doi:10.1039/c9ra08408h

Cited by 5 publications

(4 citation statements)

References 48 publications

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“…Therefore, for the sake of an excellent ecological environment and human health, numerous works have been done on the adsorption, detection, biodegradation, and catalytic oxidation of TNT in recent years. − Xiong et al reported a molecular cage that can hold two TNT molecules, and the molecular cage is composed of two TPE trimeric macromolecules, which can detect residual TNT in the environment. Krishna et al proposed to use polyethyleneimine-modified MnO 2 nanosheets to efficiently detect TNT and other substances.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Tong

Cai

Zhang³

et al. 2023

J. Phys. Chem. C

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Three predicted new two-dimensional (2D) boron carbon nitrogen (BCN) structures, named B 8 C 2 N 8 , B 6 C 6 N 6 -1, and B 6 C 6 N 6 -2, are investigated theoretically. The stability and electronic properties of the three structures are explored. The results reveal that three 2D BCN structures are dynamically, thermodynamically, and mechanically stable. B 8 C 2 N 8 is a direct semiconductor with a band gap of 1.76 eV, B 6 C 6 N 6 -1 is an indirect semiconductor with a band gap of 0.21 eV, and B 6 C 6 N 6 -2 exhibits metallic properties. B 6 C 6 N 6 -1 shows a transition from semiconductor to conductor under an external strain. The large adsorption energies of TNT adsorbed on BCN reveal that it is feasible to use 2D BCN materials to adsorb TNT. Among the three BCNs, due to the largest band gap variation and the largest charge transfer amounts, B 8 C 2 N 8 has an outstanding performance in terms of the adsorption of TNT and is expected to be used to detect TNT or other nitro molecules.

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Section: Introductionmentioning

confidence: 99%

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Tong

Cai

Zhang³

et al. 2023

J. Phys. Chem. C

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“…Among the methods proposed so far, the Marrink–Berendsen (MB) method is one of the best‐known methods used to calculate the position‐dependent diffusion coefficient 21–26 . This method allows for straightforward calculation of the position‐dependent diffusion coefficient with existing MD calculation packages.…”

Section: Introductionmentioning

confidence: 99%

Momentum removal to obtain the position‐dependent diffusion constant in constrained molecular dynamics simulation

2021

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The position‐dependent diffusion coefficient along with free energy profile are important parameters needed to study mass transport in heterogeneous systems such as biological and polymer membranes, and molecular dynamics (MD) calculation is a popular tool to obtain them. Among many methodologies, the Marrink–Berendsen (MB) method is often employed to calculate the position‐dependent diffusion coefficient, in which the autocorrelation function of the force on a fixed molecule is related to the friction on the molecule. However, the diffusion coefficient is shown to be affected by the period of the removal of the center‐of‐mass velocity, τnormalv0, which is necessary when performing MD calculations using the Ewald method for Coulombic interaction. We have clarified theoretically in this study how this operation affects the diffusion coefficient calculated by the MB method, and the theoretical predictions are proven by MD calculations. Therefore, we succeeded in providing guidance on how to select an appropriate τnormalv0 value in estimating the position‐dependent diffusion coefficient by the MB method. This guideline is applicable also to the Woolf–Roux method.

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“…Two of us and other coworkers have also previously proposed a method for obtaining the positiondependent diffusion coefficient with high accuracy in any heterogeneous system 20 . Among the methods proposed so far, the Marrink-Berendsen (MB) method is one of the best-known methods used to calculate the position-dependent diffusion coefficient [21][22][23][24][25][26] .…”

Section: Introductionmentioning

confidence: 99%

Momentum Removal to Obtain the Position-Dependent Diffusion Constant in Constrained Molecular Dynamics Simulation

Fujimoto

Nagai²,

Yamaguchi³

2021

Preprint

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<div>The position-dependent diffusion coefficient along with free energy profile are important parameters needed to study mass transport in heterogeneous systems such as biological and polymer membranes, and molecular dynamics (MD) calculation is a popular tool to obtain them. Among many methodologies, the Marrink-Berendsen (MB) method is often employed to calculate the position-dependent diffusion coefficient, in which the autocorrelation function of the force on a fixed molecule is related to the friction on the molecule. However, the diffusion coefficient is shown to be affected by the period of the removal of the center-of-mass velocity, which is necessary when performing MD calculations using the Ewald method for Coulombic interaction. We have clarified theoretically in this study how this operation affects the diffusion coefficient calculated by the MB method, and the theoretical predictions are proven by MD calculations. Therefore, we succeeded in providing guidance on how to select an appropriate the period of the removal of the center-of-mass velocity in estimating the position-dependent diffusion coefficient by the MB method. This guideline is applicable also to the Woolf-Roux method.</div>

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Collective absorption of 2,4,6-trinitrotoluene into lipid membranes and its effects on bilayer properties. A computational study

Abstract: The widely used explosive, 2,4,6-trinitrotoluene (TNT), is a highly toxic chemical, which can cause hepatitis, cataracts, jaundice and so on, in humans.

Cited by 5 publications

References 48 publications

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Momentum removal to obtain the position‐dependent diffusion constant in constrained molecular dynamics simulation

Momentum Removal to Obtain the Position-Dependent Diffusion Constant in Constrained Molecular Dynamics Simulation

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