Bridging IT and Soft Matter: Challenges in Scientific Software Development

In the realm of soft matter research, computational tools have emerged as indispensable for dissecting the complexities of physical and chemical phenomena. Historically, the genesis of scientific software development can be traced back to the pre-computer era, where initial algorithms tailored for specific scientific and engineering problems evolved into sophisticated programs. By the 1970s, what began as bespoke academic projects transitioned into commercial products, laying the groundwork for an industry dedicated to crafting versatile scientific software. Despite tremendous advancements, bridging the gap between complex scientific needs and software capability remains a significant challenge.

This Research Topic aims to spotlight pioneering developments in scientific software tailored specifically for soft matter, from breakthrough methodologies and novel algorithms to the enhancement of generalization practices and high-performance computing applications. The focus is on both raising the bar in current computational approaches and addressing the perennial gaps between theoretical science, engineering applications, and IT capabilities.

To gather further insights in this interdisciplinary field, we welcome articles addressing, but not limited to, the following themes:

• New releases of scientific software

• Models and methodologies

• Design patterns

• Generalization schemes

• HPC

• Parallel computing algorithms

• Computer languages for scientific development

• MODA & CHADA templates

• Soft matter simulations (polymers, biomaterials, colloids, gels, granular materials)

• Multiscale modeling

• Atomistic & coarse-grained simulations

• Automatic workflows

• Nanomaterials and advanced materials simulations

Given the topic's technological and coding-centric nature, submissions across various article types including original research, methods, and reviews, with a high encouragement for Technology and Code articles, are highly sought.

Keywords: Soft Matter, Scientific Software, Computational Tools, Algorithms, HPC (High Performance Computing), Multiscale Modeling, Simulations, Methodologies, Generalization, Parallel Computing.

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.