Abstract Effective modeling of molecular interactions is fundamental for understanding and simulating large‐scale chemical and biochemical systems. Here, we introduce a novel coarse‐graining strategy that employs the Lennard–Jones (LJ) potential to model solvent–solvent and solute–solvent interactions that control mesoscale behaviors. Our approach maintains the accuracy in capturing essential thermophysical properties such as densities and vapor pressures, while simplifying the representation of solvent molecules. By aggregating multiple solvent molecules into a single bead, our model offers a robust tool for studying solvation properties in systems where the collective behavior of solvents plays a crucial role. This approach enables effective computational studies across various mesoscale phenomena, including phase transitions in polymer blends, concentrated solutions of small organic molecules, and biological self‐assembly. We demonstrate the robustness of our approach by simulating a saturated cholesterol–ethanol solution, exemplifying its power to tackle large‐scale systems with precision and efficiency.

Hasan Zerze

Ayush Gupta

Atanu Baksi

Dipayan Chakraborty

Peter G. Vekilov

Jeffrey D. Rimer

Gül H. Zerze

AIChE Journal

AICHE JOURNAL 是化学工程及相关领域的主要研究月刊。这本经过同行评审且基础广泛的期刊报道了化学工程核心领域以及其他相关工程学科中最重要和最新的技术进步。为了跟上该行业的进步前景，该杂志一直在扩大其编辑范围，包括生物技术、电化学工程和环境工程等快速发展的领域。AICHE 杂志确实是世界的全球交流工具- 知名研究人员相互交流顶尖研究成果。订阅 AICHE 期刊就像立即访问该领域的九种专题期刊。文章根据以下专题领域分类：生物分子工程、生物工程、生物化学、生物燃料和食品无机材料：合成与加工粒子技术与流化过程系统工程反应工程、动力学和催化分离：材料、设备和过程软材料：合成、加工和产品热力学和分子尺度现象运输现象和流体力学。

AIChE Journal is a leading research journal in the field of chemical engineering and related disciplines. This peer-reviewed journal reports on the most significant and recent technological advancements in core areas of chemical engineering as well as other related engineering fields. To keep pace with industry developments, AIChE Journal has been expanding its editorial scope to include rapidly evolving areas such as biotechnology, electrochemical engineering, and environmental engineering. AIChE Journal serves as a global communication tool for renowned researchers to share their cutting-edge research findings. Subscribing to AIChE Journal is akin to gaining immediate access to nine specialized journals in the field. Articles are categorized according to the following subject areas: biomolecular engineering, bioengineering, biochemistry, biofuels and food, inorganic materials: synthesis and processing, particle technology and fluidization processes, systems engineering, reaction engineering, kinetics and catalysis, separation: materials, equipment, and processes, soft materials: synthesis, processing, and products, thermodynamics and molecular-scale phenomena, transport phenomena and fluid mechanics.

AIChE Journal 是化学工程及相关领域的重要研究期刊。该期刊经过同行评审，涵盖了化学工程的核心领域以及其他相关工程学科的最新技术进展。为了跟上行业的发展，AIChE Journal 不断扩大其编辑范围，涵盖生物技术、电化学工程和环境工程等快速发展的领域。AIChE Journal 是全球研究人员交流顶尖研究成果的重要平台。订阅 AIChE Journal 相当于立即获取该领域九种专题期刊的内容。文章根据以下专题领域进行分类：生物分子工程、生物工程、生物化学、生物燃料和食品、无机材料的合成与加工、粒子技术与流化过程、系统工程、反应工程、动力学与催化、分离技术（材料、设备和过程）、软材料的合成、加工与产品、热力学与分子尺度现象、运输现象与流体力学。

Category	Quartile
工程技术	3
工程技术, 工程化工	3

A coarse‐graining approach to model molecular liquids for mesoscale problems

ivySCI AI Smartly Parses PDF, Answers Researchers' Questions, and Helps You Understand Papers in Seconds

Journal Info

Category	Quartile
ENGINEERING, CHEMICAL	2