Molecular dynamics simulation of polyamide-based materials – A review

Krishna, Sanjay; Sreedhar, I.; Patel, Chintan

doi:10.1016/j.commatsci.2021.110853

Cited by 46 publications

(24 citation statements)

References 95 publications

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“…Note that many of these methods can be used in realistic operating environments relevant to RO and IX. For more details, we refer readers to a review on the application of advanced characterization to membranes by Bone et al 12 Molecular dynamics (MD) simulations and density functional theory (DFT) calculations can be used to predict polymer membrane structure, hydration, the interactions of ions and water with the membrane, and water and ion transport properties as summarized in Refs [ 125,126]. These computational approaches allow construction of atomistic models of PA structure that can be directly compared to experimental characterization such as those noted above.…”

Section: A Path To Understand and Leverage Molecular Level Interactionsmentioning

confidence: 99%

Unlocking the potential of polymeric desalination membranes by understanding molecular-level interactions and transport mechanisms

et al. 2023

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Section: A Path To Understand and Leverage Molecular Level Interactionsmentioning

confidence: 99%

Unlocking the potential of polymeric desalination membranes by understanding molecular-level interactions and transport mechanisms

et al. 2023

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“…While such an approach can overcome the limitation that MD is restricted to extremely high strain rates as compared to experiments, it does require a substantially large amount of computational resources (about a factor of 10 larger than the present approach). Given that we are mainly interested in understanding relative changes in the mechanical properties as a function of chemistry, we adopted the traditional approach which has been used widely by others [34,36,48,[58][59][60][61].…”

Section: Effects Of Strain Rates and Temperaturementioning

confidence: 99%

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

et al. 2022

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Polyhydroxyalkanoates (PHAs) have emerged as a promising class of biosynthesizable, biocompatible, and biodegradable polymers to replace petroleum-based plastics for addressing the global plastic pollution problem. Although PHAs offer a wide range of chemical diversity, the structure–property relationships in this class of polymers remain poorly established. In particular, the available experimental data on the mechanical properties is scarce. In this contribution, we have used molecular dynamics simulations employing a recently developed forcefield to predict chemical trends in mechanical properties of PHAs. Specifically, we make predictions for Young’s modulus, and yield stress for a wide range of PHAs that exhibit varying lengths of backbone and side chains as well as different side chain functional groups. Deformation simulations were performed at six different strain rates and six different temperatures to elucidate their influence on the mechanical properties. Our results indicate that Young’s modulus and yield stress decrease systematically with increase in the number of carbon atoms in the side chain as well as in the polymer backbone. In addition, we find that the mechanical properties were strongly correlated with the chemical nature of the functional group. The functional groups that enhance the interchain interactions lead to an enhancement in both the Young’s modulus and yield stress. Finally, we applied the developed methodology to study composition-dependence of the mechanical properties for a selected set of binary and ternary copolymers. Overall, our work not only provides insights into rational design rules for tailoring mechanical properties in PHAs, but also opens up avenues for future high throughput atomistic simulation studies geared towards identifying functional PHA polymer candidates for targeted applications.

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“…Combined with the improvements in the computing power of modern processors, these advances make computational modeling of realistic chemical systems increasingly valuable and common. For example, molecular dynamics (MD) have found numerous applications in the simulation of large organic systems, such as proteins and polymers. , Quantum mechanical (QM) calculations are used for smaller (typically up to 200 atoms) yet extremely diverse systems. By computing the approximate wave function or electron density, one gains access to a whole range of valuable fundamental insights.…”

Section: Introductionmentioning

confidence: 99%

CalcUS: An Open-Source Quantum Chemistry Web Platform

Robidas

Legault

2022

J. Chem. Inf. Model.

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Computational chemistry is an increasingly active field due to the improvement of computing resources and theoretical tools. However, its use remains usually limited to technically inclined users due to the technical challenges of preparing, launching, and analyzing calculations. In this context, we have developed CalcUS, an open-source platform to streamline quantum chemistry studies. Its objective is to democratize access to computational chemistry by providing a user-friendly web interface to simplify running and analyzing quantum mechanical calculations. It is freely available, expandable, and customizable. It promotes connectivity to multiple software packages and algorithms, thus providing state-of-the-art techniques to all practitioners. We propose CalcUS as a standalone tool and infrastructure to support other open-source packages.

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Molecular dynamics simulation of polyamide-based materials – A review

Cited by 46 publications

References 95 publications

Unlocking the potential of polymeric desalination membranes by understanding molecular-level interactions and transport mechanisms

Unlocking the potential of polymeric desalination membranes by understanding molecular-level interactions and transport mechanisms

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

CalcUS: An Open-Source Quantum Chemistry Web Platform

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