COSMO-RS thermodynamic modeling for plant digital twins and environmental simulation
A computational thermodynamic modeling service that integrates COSMO-RS with plant digital twin platforms to simulate water, nutrient, and gas exchange in plants and soils. Enables accurate prediction of plant responses to environmental stress, chemical treatments, and metabolic processes for precision agriculture and crop improvement.
Overview
This offering applies COSMO-RS (COnductor-like Screening MOdel for Real Solvents) thermodynamic modeling to plant science, creating a foundation for accurate plant digital twins. The approach models kinetic equilibria both within internal plant tissues and between a plant and its external environment, supporting simulations of water, nutrient, and gas absorption, transport, and metabolism.
The solution enables partners developing plant digital twins to incorporate first-principles thermodynamic accuracy into their platforms. Applications include predicting plant responses to drought, salinity, pesticides, and herbicides; modeling photosynthetic gas exchange; supporting crop breeding and genetic engineering decisions; and enabling precision agriculture strategies grounded in thermodynamic consistency.
Technical specifications
Modeling approach:
- COSMO-RS thermodynamic framework applied to plant and soil systems
- Sigma profiles (molecular surface charge distributions) derived through inversion techniques using existing experimental data, rather than relying solely on quantum chemistry calculations
- Sigma profiles for individual compounds obtained from quantum chemistry
- Simulation of tissue-solute dynamics for water, nutrient, and gas transport
- Metabolic process simulation under varying environmental conditions
- Stress response modeling (drought, salinity) focused on water uptake and metabolic pathway changes
- Chemical interaction modeling for pesticides and herbicides
- Gas exchange modeling for photosynthetic efficiency analysis
Validated applications of COSMO-RS include:
- Solvent screening for fractionating microalgae components (over 8,000 molecules screened)
- Deep eutectic solvent design for quercetin extraction
- Vegetable oil constituent extraction and separation
- Liquid-liquid extraction optimization for bioactive compounds
- Partitioning prediction for ionizable solutes including phenolics and pharmaceuticals
- Biodiesel production and bioalcohol extraction with ionic liquids
- Food and biological system modeling with electrolytes
Technology readiness level
The underlying COSMO-RS methodology is validated across food, biological, and biochemical processing applications by multiple research groups. The investigators have substantial experience developing and validating COSMO-RS models, supported by numerous publications and patents.
Future development will derive sigma profiles for plant tissues and soils through inverse simulation with experimental data, followed by prototype integration into plant digital twin platforms. The model will be validated against controlled experimental plant-soil interaction data, expanded across plant species and soil types, and tested under environmental stressors. Pilot implementations in agricultural and research settings are planned with continuous data integration.
About Northeastern University
Northeastern University is a private, comprehensive R1 research university based in Boston with a global campus network. Its century-old cooperative education model integrates full-time, paid placements with academic study, enabling companies to access vetted talent and long-term pipelines worldwide. Industry collaboration is supported by a suburban innovation campus offering test beds, secure labs, and fee-for-use core facilities, alongside co-located partner spaces. The university attracts competitive federal research funding from agencies such as the NSF and NIH. A dedicated technology transfer office streamlines IP, licensing, and startup formation for corporate partnerships.
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