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VOL. 11, ISSUE 2 (2026)
Mathematical modeling and simulation in nanochemistry
Authors
S Subbulakshmi, A Durai Ganesh
Abstract
Mathematical modeling and simulation have
become indispensable tools in nanochemistry for understanding, predicting, and
optimizing nanoscale phenomena. These approaches enable the investigation of
structural, electronic, and thermodynamic properties of nanomaterials without
extensive experimental trials. This paper explores the role of mathematical
frameworks such as differential equations, statistical mechanics, and quantum
models in describing nanoscale systems. Various computational techniques
including molecular dynamics, Monte Carlo simulations, and density functional
theory are discussed. Applications in nanomaterials synthesis, drug delivery,
nanofluid dynamics, and nanodevice design are examined. The integration of
modeling and simulation significantly enhances the efficiency, accuracy, and
innovation in nanochemical research
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Pages:16-21
How to cite this article:
S Subbulakshmi, A Durai Ganesh "Mathematical modeling and simulation in nanochemistry". International Journal of Advanced Science and Research, Vol 11, Issue 2, 2026, Pages 16-21
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