Accurate Prediction of Mechanical Property of Organic Crystals Using Molecular Dynamics-Based Nanoindentation Simulations

Developing reliable methods to predict the mechanical response of organic crystals is essential due to their growing recognition as soft, compliant, lightweight, and ultrafast smart dynamic materials that have applications ranging from pharmaceuticals to biomaterials. Traditional experimental method...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Sara M. Elgengehi (22368077) (author)
مؤلفون آخرون:	Durga Prasad Karothu (1689127) (author), Weiwei He (32469) (author), Rabindranath Paul (8276283) (author), Serdal Kirmizialtin (1662358) (author), Panče Naumov (1474312) (author)
منشور في:	2025
الموضوعات:	Biophysics Biotechnology Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified Information Systems not elsewhere classified including quantum mechanics classical molecular dynamics traditional experimental methods grown crystal faces experimental young ’ based approaches based md ), offer dft ), md improved predictive accuracy predetermined mechanical properties direct nanoindentation simulations predictive accuracy mechanical properties nanoindentation simulations experimental constraints experimental conditions crystal size computational approaches predictive tools mechanical response mechanical property vary greatly unloading rates thermal effects surface quality suitable samples simulated process results show reliable tool practical convenience organic crystals key factors intermolecular interactions indenter spacing indentation conforms growing recognition findings underscore essential due dynamic behavior computational models applications ranging alternative approach accurate prediction
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Accurate Prediction of Mechanical Property of Organic Crystals Using Molecular Dynamics-Based Nanoindentation Simulations

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