Journal ArticleDOI
Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods
G. Clavier,Nicolas Desbiens,Emeric Bourasseau,Véronique Lachet,N. Brusselle-Dupend,Bernard Rousseau +5 more
TLDR
In this article, the elastic stiffness tensor of fcc argon at 60 K and 1 bar was computed using molecular simulation tools and three different methods were investigated: explicit deformations of the simulation box, strain fluctuations at constant pressure and stress fluctuations at a constant volume.Abstract:
We compute the elastic stiffness tensor of fcc argon at 60 K and 1 bar using molecular simulation tools. Three different methods are investigated: explicit deformations of the simulation box, strain fluctuations at constant pressure and stress fluctuations at constant volume. Statistical ensemble sampling is done using molecular dynamics and Monte Carlo simulations. We observe a good agreement between the different methods and sampling algorithms excepted with molecular dynamics simulations in the (NpT) ensemble. There, we notice a strong dependence of the computed elastic constants with the barostat parameter, whereas molecular dynamics simulations in the (NVT) ensemble are not affected by the thermostat parameter.read more
Citations
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Mechanical Properties in Metal–Organic Frameworks: Emerging Opportunities and Challenges for Device Functionality and Technological Applications
TL;DR: In this review, emerging opportunities and challenges are identified for MOF-enabled device functionality and technological applications that arise from their fascinating mechanical properties.
Journal ArticleDOI
On flexible force fields for metal-organic frameworks: Recent developments and future prospects.
Jurn Heinen,David Dubbeldam +1 more
TL;DR: The lack of efficient sampling schemes for capturing stimuli‐driven phase transitions limits the full predictive potential of existing flexible force fields from being realized, and recent developments in flexible force field models for MOFs are reviewed.
Journal ArticleDOI
Uncertainty Quantification in Classical Molecular Dynamics
TL;DR: A discussion of uncertainty quantification for molecular dynamics simulation designed to endow the method with better error estimates that will enable it to be used to report actionable results.
Journal ArticleDOI
Multiscale simulation study of anisotropic nanomechanical properties of graphene spirals and their polymer nanocomposites
TL;DR: In this article, the authors report the molecular dynamics simulations of graphene spirals to evaluate their anisotropic, or more precisely, transversely isotropic, nanomechanical properties such as the elastic constants in different directions as well as the polymer interphase shape around the nano-spirals in representative volume elements of polyethylene-based nanocomposite materials.
Journal ArticleDOI
Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2
TL;DR: In this paper, a machine-learning force field for ZrB2 is presented, which exhibits chemistry accuracy for both energies and forces and can reproduce structural, elastic and phonon properties, including thermal expansion and thermal transport.
References
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Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
TL;DR: Graphene is established as the strongest material ever measured, and atomically perfect nanoscale materials can be mechanically tested to deformations well beyond the linear regime.
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Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
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Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello,A. Rahman +1 more
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
Journal ArticleDOI
A unified formulation of the constant temperature molecular dynamics methods
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
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The Elastic Behaviour of a Crystalline Aggregate
TL;DR: The connection between the elastic behavior of an aggregate and a single crystal is considered in this article, with special reference to the theories of Voigt, Reuss, and Huber and Schmid.
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