Multiresolution continuous wavelet transform for studying coupled solute–solvent vibrations via ab initio molecular dynamics

2020 ◽  
Vol 22 (39) ◽  
pp. 22645-22661 ◽  
Author(s):  
Greta Donati ◽  
Alessio Petrone ◽  
Nadia Rega
Keyword(s):  
Molecular Dynamics ◽  
Wavelet Transform ◽  
Ab Initio ◽  
Continuous Wavelet Transform ◽  
Normal Modes ◽  
Ab Initio Molecular Dynamics ◽  
Continuous Wavelet ◽  
Coupled Vibrations ◽  
Multiresolution Wavelet

Solute–solvent coupled vibrations are unveiled using multiresolution wavelet transform of generalized cluster normal modes from ab initio molecular dynamics.

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

scholarly journals Continuous Wavelet Transform of Schwartz Distributions in DL2′(Rn), n ≥ 1

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1106
Author(s):  
Jagdish N. Pandey
Keyword(s):  
Wavelet Transform ◽  
Function Space ◽  
Continuous Wavelet Transform ◽  
Inversion Formula ◽  
Continuous Wavelet ◽  
The Real ◽  
Schwartz Distributions ◽  
Distributional Sense ◽  
Wavelet Inversion

We define a testing function space DL2(Rn) consisting of a class of C∞ functions defined on Rn, n≥1 whose every derivtive is L2(Rn) integrable and equip it with a topology generated by a separating collection of seminorms {γk}|k|=0∞ on DL2(Rn), where |k|=0,1,2,… and γk(ϕ)=∥ϕ(k)∥2,ϕ∈DL2(Rn). We then extend the continuous wavelet transform to distributions in DL2′(Rn), n≥1 and derive the corresponding wavelet inversion formula interpreting convergence in the weak distributional sense. The kernel of our wavelet transform is defined by an element ψ(x) of DL2(Rn)∩DL1(Rn), n≥1 which, when integrated along each of the real axes X1,X2,…Xn vanishes, but none of its moments ∫Rnxmψ(x)dx is zero; here xm=x1m1x2m2⋯xnmn, dx=dx1dx2⋯dxn and m=(m1,m2,…mn) and each of m1,m2,…mn is ≥1. The set of such wavelets will be denoted by DM(Rn).

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