Finding low energy minima of (H2O)25 and (H2O)30 with temperature basin paving Monte Carlo method with effective fragment potential: New ‘global minimum’ and graph theoretical characterization of low energy structures

Rakshit, Avijit; Bandyopadhyay, Pradipta

doi:10.1016/j.comptc.2013.07.023

Cited by 14 publications

(9 citation statements)

References 37 publications

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“…15 In the DSI method as applied by Kazimirski and Buch, 51 all the oxygen-oxygen pair distances are calculated and sorted in ascending or descending order to get a vector of n(n À 1)/2 distances for n number of oxygen atoms from both structures. Then, the distance between these two vectors gives the DSI value.…”

Section: Mctbp Methods and Its Shortcomingsmentioning

confidence: 99%

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Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

et al. 2017

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Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess. Generally, clusters above (H 2 O) 25 are cage-like; however, the diversity of their hydrogen bonding can be enormous and is related to the stability of the cluster. Two main challenges for understanding hydrogen bonding networks are how to determine a few low energy minima in the extremely rugged energy surface of large water clusters and how to rationalize the relative stability of different structures of a cluster based on simple chemical concepts, particularly when they are very close in energy. In the current work, an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) method has been used to find low energy structures of (H 2 O) 32 and (H 2 O) 33 as an answer to the first challenge. Previously, the MCTBP method has been applied to large water clusters with reasonable success.In this work, we have changed the Monte Carlo acceptance/rejection condition to make the calculation more efficient. After finding several structures at either the same or lower energy of previously known structures, the quantum theory of atoms in molecules (QTAIM) method has been applied to analyze the relationship between the stability and polarized charges on each water molecule in a cluster. Overall, an increase of the polarized charge on the oxygen atom was found to stabilize the energy of a water molecule in a cluster.

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Section: Mctbp Methods and Its Shortcomingsmentioning

confidence: 99%

“…12 The Bandyopadhyay group examined structures of larger water clusters in several works. [13][14][15] The Gadre group has also examined water clusters using both ab initio and molecular tailoring approaches.…”

mentioning

confidence: 99%

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

et al. 2017

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“…Along with this linear dependence of T(E,t) on H(E,t), an exponential dependence was also used. 16 For details of acceptance/rejection in this scheme, readers are referred to the original literature. 15,16 The MCTBP method has been used successfully for water clusters of size 20, 25, 30.…”

Section: Monte Carlo Temperature Basin Paving (Mctbp) Methodsmentioning

confidence: 99%

“…16 For details of acceptance/rejection in this scheme, readers are referred to the original literature. 15,16 The MCTBP method has been used successfully for water clusters of size 20, 25, 30. 15,16,30 32 In the current work, the number of water molecules moved in each step was between 1 and 4 chosen randomly.…”

Section: Monte Carlo Temperature Basin Paving (Mctbp) Methodsmentioning

confidence: 99%

“…14 Nonetheless, this problem has not got enough attention in the literature. In the current work, we have taken the Monte Carlo Temperature Basin Paving (MCTBP) method 15,16 developed in our group as the sampling algorithm to be tested and the quality of search is assessed by a complete enumeration of water cluster structures represented as graphs 17 26 for water clusters of size 6 and 7. The difficulty of the method used in this work for larger water clusters such as (H 2 O) 20 has also been illustrated.…”

Section: Introductionmentioning

confidence: 99%

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A combination of Monte Carlo Temperature Basin Paving and Graph theory: Water cluster low energy structures and completeness of search

et al. 2016

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The knowledge of degree of completeness of energy landscape search by stochastic algorithms is often lacking. A graph theory based method is used to investigate the completeness of search performed by Monte Carlo Temperature Basin Paving (MCTBP) algorithm for (H 2 O) n , (n=6, 7, and 20). In the second part of the work, a combination of MCTBP and graph theory was used to devise a new algorithm for finding low energy structures of (H 2 O) n , (n=21-25), where input structures for (H 2 O) n comes from the graphs of (H 2 O) n−1. The new algorithm can be a complementary tool to the MCTBP method.

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A quasi-human strategy-based improved basin filling algorithm for the orthogonal rectangular packing problem with mass balance constraint

Liu

et al. 2017

Computers & Industrial Engineering

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Finding low energy minima of (H2O)25 and (H2O)30 with temperature basin paving Monte Carlo method with effective fragment potential: New ‘global minimum’ and graph theoretical characterization of low energy structures

Cited by 14 publications

References 37 publications

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

A combination of Monte Carlo Temperature Basin Paving and Graph theory: Water cluster low energy structures and completeness of search

A quasi-human strategy-based improved basin filling algorithm for the orthogonal rectangular packing problem with mass balance constraint

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Finding low energy minima of (H2O)25 and (H2O)30 with temperature basin paving Monte Carlo method with effective fragment potential: New ‘global minimum’ and graph theoretical characterization of low energy structures

Cited by 14 publications

References 37 publications

Understanding the structure and hydrogen bonding network of (H2O)32and (H2O)33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the structure and hydrogen bonding network of (H2O)32and (H2O)33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

A combination of Monte Carlo Temperature Basin Paving and Graph theory: Water cluster low energy structures and completeness of search

A quasi-human strategy-based improved basin filling algorithm for the orthogonal rectangular packing problem with mass balance constraint

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Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis