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How do molecular dynamics simulations in material science enhance material properties？

Insight from top 44 papers

Molecular Dynamics Simulations and Material Properties

Understanding Molecular Dynamics Simulations

What are Molecular Dynamics Simulations?

Molecular dynamics (MD) simulations are computational techniques that model the physical movements of atoms and molecules. They use Newton's equations of motion to predict the time-dependent behavior of a system of interacting particles, such as atoms or molecules. (Snyder & Salehinia, 2023) (Abbaspour et al., 2021)

Applications of MD Simulations in Material Science

MD simulations are widely used in material science to study the properties and behavior of materials at the atomic and molecular scale. Some key applications include:

  • Investigating the thermal, mechanical, and structural properties of materials
  • Analyzing the effects of defects, impurities, and nanostructures on material behavior
  • Studying phase transitions and phase change materials
  • Designing and optimizing new materials with desired properties (Snyder & Salehinia, 2023) (Abbaspour et al., 2021)

Improving Material Properties with MD Simulations

Investigating Thermal Properties

MD simulations can be used to study the thermal properties of materials, such as phase change materials (PCMs). For example, researchers have used MD simulations to investigate the thermal properties of PCMs encapsulated in carbon nanotubes (CNTs). (Abbaspour et al., 2021)

Key findings from these studies include:

  • The confinement of PCMs in CNTs can enhance their thermal conductivity and stability.
  • The length, diameter, and chirality of the CNTs can affect the melting and solidification behavior of the encapsulated PCMs.
  • The interactions between the PCMs and the CNT walls play a crucial role in the thermal properties of the system.

Analyzing Mechanical Properties

MD simulations can also be used to study the mechanical properties of materials, such as the effect of defects on the mechanical behavior of hydroxyapatite (HAP), a key component of bone. (Snyder & Salehinia, 2023)

Key findings from these studies include:

  • The inclusion of pore defects in HAP can reduce the failure stress and strain in both tensile and compressive loading.
  • The orientation of the HAP crystal structure relative to the loading direction can significantly affect the mechanical response, with the Z-axis being the least susceptible to pore defects in tension but the most sensitive in compression.
  • The deformation mechanisms responsible for the observed mechanical behavior are related to charge imbalances and geometric stress concentration effects caused by the pore defects.

Optimizing Material Design

MD simulations can be used to guide the design and optimization of new materials with desired properties. For example, researchers have used MD simulations to study the effects of nanoparticle additives on the thermal properties of phase change materials. (Abbaspour et al., 2021)

Key findings from these studies include:

  • The addition of nanoparticles, such as silver or aluminum, can enhance the thermal conductivity of PCMs.
  • The size, distribution, and interactions of the nanoparticles with the PCM molecules can significantly affect the overall thermal properties of the composite material.
  • MD simulations can provide valuable insights into the underlying mechanisms responsible for the observed property enhancements, guiding the development of improved PCM-based thermal energy storage systems.

Conclusion

Molecular dynamics simulations have become an invaluable tool in material science, enabling researchers to investigate the thermal, mechanical, and structural properties of materials at the atomic and molecular scale. By providing detailed insights into the underlying mechanisms responsible for material behavior, MD simulations can guide the design and optimization of new materials with improved properties, ultimately advancing the field of material science and engineering.

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Source Papers (44)
Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations
162019Chinese Journal of Polymer ScienceJing Li et al.
Molecular dynamics simulation of the material removal in the scratching of 4H-SiC and 6H-SiC substrates
882020International Journal of Extreme ManufacturingZige Tian et al.
Roles of Mn content and nanovoid defects in the plastic deformation mechanism of Fe–Mn twin crystals from molecular dynamics simulations
12022Journal of Materials ResearchYe Jiao et al.
Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
32242004Journal of Computational ChemistryAlexander D. MacKerell et al.
Effects of sp^3 bond and modulation ratios on ultra-thin diamond-like carbon coatings using molecular dynamics nanoindentation
12023Applied Physics ACheng-Da Wu, Nan-Yo Yeh
Monte Carlo simulations of electron photoemission from cesium antimonide
152017Pranav Gupta et al.
Kinetic Monte Carlo Simulations of Defects in Anatase Titanium Dioxide
112016B. Weiler et al.
Quasi Monte Carlo Simulations for Stochastic Failure Analysis in Composites
12019American Society for Composites 2019Emil Pitz, K. Pochiraju
Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters
28252006International Conference on Software CompositionK. Bowers et al.
Effect of Pore Defects on Uniaxial Mechanical Properties of Bulk Hexagonal Hydroxyapatite: A Molecular Dynamics Study
12023International Journal of Molecular SciencesA. Snyder, I. Salehinia
Time-Dependent Material Properties of Aging Biomolecular Condensates from Different Viscoelasticity Measurements in Molecular Dynamics Simulations
152022bioRxivAndrés R. Tejedor et al.
Molecular dynamics simulations of biomolecules
28302002Nature Structural BiologyB. Geisbrecht et al.
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
81561992A. Rappé et al.
MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations
8712016SciPyRichard J. Gowers et al.
Molecular Dynamics Simulations of Accreting Neutron Star Crust
2008C. Horowitz
INTERFACIAL CHARACTERISTICS OF POLYMER NANOCOMPOSITES VIA MOLECULAR DYNAMICS SIMULATIONS
2015M. Pasquinelli et al.
MDAnalysis: A toolkit for the analysis of molecular dynamics simulations
25322011Journal of Computational ChemistryNaveen Michaud-Agrawal et al.
Ab-initio and Monte Carlo Simulations of the New Half-Heusler Alloy NiCrGa
102022Jordan journal of physics
Molecular Dynamics Simulations of Interface Properties and Key Physical Properties of Nanodielectrics Manufactured With Epoxy Resin Doped With Metal Nanoparticles
52021IEEE AccessTianyu Wang et al.
Molecular Dynamics Simulations of a Cross-linked Epoxy-resin Sample
120222022 IEEE 6th International Conference on Condition Assessment Techniques in Electrical Systems (CATCON)Pratyasha Das, N. Gupta
Molecular dynamics simulations on enhancement of mechanical properties of clay using carbon nanotubes
2015Meng Sun
Material properties of one-dimensional systems studied by path-integral quantum Monte Carlo simulations and an analytical many-body model
141993M. Böhm et al.
Material property prediction of thermoset polymers by molecular dynamics simulations
612014Chunyu Li et al.
Prediction of the Specific Energy of Supercapacitors with Polymeric Materials Using Advanced Molecular Dynamics Simulations
2024PolymersDaniela Ionescu, M. Kovaci
Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides.
1962022Journal of Agricultural and Food ChemistryA. Vidal-Limon et al.
Investigation of the thermal properties of phase change materials encapsulated in capped carbon nanotubes using molecular dynamics simulations
152021RSC AdvancesM. Abbaspour et al.
UvA-DARE (Digital Academic Repository) Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons
532001den Ouden
Enhancement of Self-Aggregation Properties of Linear Elastin-Derived Short Peptides by Simple Cyclization: Strong Self-Aggregation Properties of Cyclo[FPGVG] n, Consisting Only of Natural Amino Acids.
102018BiomacromoleculesK. Suyama et al.
Influence of nanoparticle properties on the thermal conductivity of nanofluids by molecular dynamics simulation
642014W. Cui et al.
Highly Stretchable Polymers: Mechanical Properties Improvement by Balancing Intra‐ and Intermolecular Interactions
352019Advanced Functional MaterialsOr Galant et al.
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald.
26502013Journal of Chemical Theory and ComputationRomelia Salomón-Ferrer et al.
Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation using Machine‐Learning Potential through Active Learning
22023Physica Status Solidi (a)Genki Deguchi et al.
Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation
2024Polymer Engineering & ScienceXiaowei Wu et al.
A molecular dynamics study of 3C‐SiC/epoxy nanocomposite as a metal‐free friction material
22023Journal of Applied Polymer ScienceYizhang Zhang, Yun‐Bo Yi
Molecular Dynamics Simulations of a Hexanitrohexaazaisowurtzitane/4‐Amino‐3,7‐dinitro‐ [1,2,4]triazolo[5,1‐c] [1,2,4]triazine Cocrystal
12023ChemistrySelectHong Yue, Jingtao Wang
A molecular dynamics method for simulations in the canonical ensemble
82561984S. Nosé
Molecular dynamics simulations at constant pressure and/or temperature
48371980H. C. Andersen
DFT-Parameterized Object Kinetic Monte Carlo Simulations of Radiation Damage
72020Handbook of Materials ModelingE. Martínez et al.
Water Splitting with a Single-Atom Cu/TiO2 Photocatalyst: Atomistic Origin of High Efficiency and Proposed Enhancement by Spin Selection
802021JACS AuCheng Cheng et al.
Monte Carlo simulations of ferroelectric properties based on a microscopic model for PVDF
152008M. Kühn, H. Kliem
A perspective on thermal stability and mechanical properties of 2D Indium Bismide from ab initio molecular dynamics
582022NanotechnologyChristoffer Lundgren et al.
Mechanical properties of Al–Co–Cr–Fe–Ni high-entropy alloy: A molecular dynamics simulation
2024Modern physics letters BJunchen Li et al.
Material assignment for proton range prediction in Monte Carlo patient simulations using stopping-power datasets
102020Physics in Medicine and BiologyF. Permatasari et al.
Developing a Validated HPLC Method for Quantification of Ceftazidime Employing Analytical Quality by Design and Monte Carlo Simulations.
122021Journal of AOAC InternationalRanjot Kaur et al.
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