About this Research Topic
The need for the discovery of novel and advanced materials has grown exponentially over the last few years. The continuous discoveries of new nanomaterials having exceptional mechanical, thermal, electric, and other physical properties have undoubtedly opened a new area in materials science technology.
Theoretical modeling remains a fundamental tool for analyzing and studying new nanomaterials as well as exploring the feasibility of introducing, forming, and producing advanced nanomaterials and effectively incorporating them into modern applications. Evidently, computational techniques are the key elements in the process of reliable design of advanced nanostructured components and systems with novel properties and functionalities.
The design and material characterization of new nanocrystals, nanoclusters, nanocomposites, smart nanostructures, and the development of nanoscale-oriented applications and technologies including chemical synthesis, production processes, additive manufacturing, nanosensing, drug delivery techniques, bioengineering, energy storage, and energy production belong to the core of the modern material science.
Given the aforementioned perspectives, this collection of articles aims to present a solid background of all the recent developments regarding computational tools capable of effectively simulating nanostructured phases and/or representing, treating, and incorporating nanoscale effects.
The main goal of the current Research Topic is to provide all the novel computational methods, formulations, and algorithms allowing the accurate as well as effective simulation of problems associated with nanostructured components.
The desired contribution topics should be the ones detailed below, but not limited to these:
• All the relevant research in the field of nanoscale numerical methods or multiscale numerical methods that enable or incorporate atomistic calculations and provide useful predictions is of high importance and welcomed to this Research Topic.
• There is especially a great research interest in new developments in relevant computational techniques such as ab-initio approaches, molecular dynamics, force-field molecular mechanics, continuum mechanics, micromechanics, finite element method, boundary element method, Monte Carlo algorithms, machine learning, artificial intelligence, and big data analysis.
• The combination of molecular-based with other continuum or analytical or statistical or stochastical theoretical schemes for creating hybrid numerical tools of low computational cost is of high interest as well.
• Apart from novel computational methodologies, review articles are also invited.
Theoretical modeling remains a fundamental tool for analyzing and studying new nanomaterials as well as exploring the feasibility of introducing, forming, and producing advanced nanomaterials and effectively incorporating them into modern applications. Evidently, computational techniques are the key elements in the process of reliable design of advanced nanostructured components and systems with novel properties and functionalities.
The design and material characterization of new nanocrystals, nanoclusters, nanocomposites, smart nanostructures, and the development of nanoscale-oriented applications and technologies including chemical synthesis, production processes, additive manufacturing, nanosensing, drug delivery techniques, bioengineering, energy storage, and energy production belong to the core of the modern material science.
Given the aforementioned perspectives, this collection of articles aims to present a solid background of all the recent developments regarding computational tools capable of effectively simulating nanostructured phases and/or representing, treating, and incorporating nanoscale effects.
The main goal of the current Research Topic is to provide all the novel computational methods, formulations, and algorithms allowing the accurate as well as effective simulation of problems associated with nanostructured components.
The desired contribution topics should be the ones detailed below, but not limited to these:
• All the relevant research in the field of nanoscale numerical methods or multiscale numerical methods that enable or incorporate atomistic calculations and provide useful predictions is of high importance and welcomed to this Research Topic.
• There is especially a great research interest in new developments in relevant computational techniques such as ab-initio approaches, molecular dynamics, force-field molecular mechanics, continuum mechanics, micromechanics, finite element method, boundary element method, Monte Carlo algorithms, machine learning, artificial intelligence, and big data analysis.
• The combination of molecular-based with other continuum or analytical or statistical or stochastical theoretical schemes for creating hybrid numerical tools of low computational cost is of high interest as well.
• Apart from novel computational methodologies, review articles are also invited.
Keywords: Nanoscale, Nanomaterial, Nanostructure, Nanosystem, Computational Method, Numerical Method, Modeling, Simulation, Design, Characterization
Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
