Molecular Simulation Arrives in Europe

Battimelli, Giovanni; Ciccotti, Giovanni; Greco, Pantaleo

doi:10.1007/978-3-030-39399-1_4

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“…Computer simulations are becoming increasingly common tools for replicating or creating reality, applicable to systems at both the atomic and macro scales [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 ]. Regardless of the method employed, they are subject to their own limitations and imperfections.…”

Section: Introductionmentioning

confidence: 99%

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

Siódmiak

2024

Entropy

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In the case of certain chemical compounds, especially organic ones, electrons can be delocalized between different atoms within the molecule. These resulting bonds, known as resonance bonds, pose a challenge not only in theoretical descriptions of the studied system but also present difficulties in simulating such systems using molecular dynamics methods. In computer simulations of such systems, it is often common practice to use fractional bonds as an averaged value across equivalent structures, known as a resonance hybrid. This paper presents the results of the analysis of five forms of C60 fullerene polymorphs: one with all bonds being resonance, three with all bonds being integer (singles and doubles in different configurations), one with the majority of bonds being integer (singles and doubles), and ten bonds (within two opposite pentagons) valued at one and a half. The analysis involved the Shannon entropy value for bond length distributions and the eigenfrequency of intrinsic vibrations (first vibrational mode), reflecting the stiffness of the entire structure. The maps of the electrostatic potential distribution around the investigated structures are presented and the dipole moment was estimated. Introducing asymmetry in bond redistribution by incorporating mixed bonds (integer and partial), in contrast to variants with equivalent bonds, resulted in a significant change in the examined observables.

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Section: Introductionmentioning

confidence: 99%

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

Siódmiak

2024

Entropy

View full text Add to dashboard Cite

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Molecular Simulation Arrives in Europe

Cited by 1 publication

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(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

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