Reliability assessment for large-scale molecular dynamics approximations

Grogan, Francesca; Holst, Michael; Lindblom, Lee; Amaro, Rommie E.

doi:10.1063/1.5009431

Cited by 4 publications

(3 citation statements)

References 23 publications

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“…The limitations of computational models are reflected in model idealization and model scale limitations 83,84 . In fact, the ion substitution of minerals is irregular.…”

Section: Limitations Of MD Methodsmentioning

confidence: 99%

“…The limitations of computational models are reflected in model idealization and model scale limitations. 83,84 In fact, the ion substitution of minerals is irregular. But the simulation can only establish a relatively ideal model, and when the model has some defects, the results may be very different.…”

Section: Idealization and Size Scale Limitation Of Models Defectmentioning

confidence: 99%

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Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Chen

Chu

Cheng

et al. 2023

Asia-Pacific J Chem Eng

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To understand the research progress of molecular dynamics (MD) method in the field of clay minerals, the application of MD in the interface interaction of clay minerals is reviewed in this paper. MD simulations have become the indispensable means to study mineral interface effects. Clay minerals are common associated minerals with hydrophilic surface, the ease of argillization, negative electricity, and the ability of forming impurities and defects. They are widely concerned in the fields of mine wastewater treatment, fine clay mineral flotation, shale oil and gas exploitation, and so forth. In addition, clay minerals are considered as natural adsorbents due to their large specific surface area, but their complex interface interactions hinder their effective utilization. Therefore, it is particularly important to reveal the interaction mechanism of clay interface at the atomic/molecular level by means of software simulation technology. In this review, our focus is on the applications of MD method in the field of clay mineral interface interaction, such as clay/gas interface, clay/water interface, agents and clay/water interface, and mineral particle and clay/water interface. Furthermore, the history and shortcomings of MD simulation are summarized. The research and effective utilization of clay interface are summarized and prospected as well.

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“…The limitations of computational models are reflected in model idealization and model scale limitations 83,84 . In fact, the ion substitution of minerals is irregular.…”

Section: Limitations Of MD Methodsmentioning

confidence: 99%

Section: Idealization and Size Scale Limitation Of Models Defectmentioning

confidence: 99%

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Chen

Chu

Cheng

et al. 2023

Asia-Pacific J Chem Eng

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“…The results demonstrated that a suitable choice of the observables allows the recovery of "true" parameters with high accuracy even with low-order surrogate models. MD evolution equations are non-linear and strongly [62] coupled, as discussed by Grogan, et al [63]. In their study, they made detailed numerical comparisons between full classical MD simulations and MD simulations using large-scale approximations.…”

Section: Uncertainty Quantification Approaches For MD Simulationsmentioning

confidence: 99%

Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review

Gabriel

Paulson

Duong

et al. 2020

JOM

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The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. Atomistic methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD) have been successful in predicting properties of never before studied compounds or phases. However, uncertainty quantification (UQ) of DFT and MD results is rarely reported due to computational and UQ methodology challenges. Over the past decade, studies have emerged that mitigate this gap. These advances are reviewed in the context of thermodynamic modeling and information exchange with mesoscale methods such as Phase Field Method (PFM) and Calculation of Phase Diagrams (CALPHAD). The importance of UQ is illustrated using properties of metals, with aluminum as an example, and highlighting deterministic, frequentist and Bayesian methodologies. Challenges facing routine uncertainty quantification and an outlook on addressing them are also presented.

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Atomic shells according to ionization energies

Zadeh¹

2019

J Mol Model

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Reliability assessment for large-scale molecular dynamics approximations

Cited by 4 publications

References 23 publications

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review

Atomic shells according to ionization energies

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