Equilibrium Structures and Finite Temperature Properties of Silicon Microclusters fromab initioMolecular-Dynamics Calculations

1988 ◽  
Vol 60 (4) ◽  
pp. 271-274 ◽  
Author(s):  
Pietro Ballone ◽  
Wanda Andreoni ◽  
Roberto Car ◽  
Michele Parrinello
Keyword(s):  
Finite Temperature ◽  
Equilibrium Structures

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

2019 ◽  
Author(s):  
Siddhartha Laghuvarapu ◽  
Yashaswi Pathak ◽  
U. Deva Priyakumar
Keyword(s):  
Machine Learning ◽  
Density Functional ◽  
Computational Cost ◽  
Geometry Optimization ◽  
Dft Methods ◽  
Energy Prediction ◽  
Machine Learning Model ◽  
Equilibrium Structures ◽  
High Level ◽  
Non Equilibrium

Recent advances in artificial intelligence along with development of large datasets of energies calculated using quantum mechanical (QM)/density functional theory (DFT) methods have enabled prediction of accurate molecular energies at reasonably low computational cost. However, machine learning models that have been reported so far requires the atomic positions obtained from geometry optimizations using high level QM/DFT methods as input in order to predict the energies, and do not allow for geometry optimization. In this paper, a transferable and molecule-size independent machine learning model (BAND NN) based on a chemically intuitive representation inspired by molecular mechanics force fields is presented. The model predicts the atomization energies of equilibrium and non-equilibrium structures as sum of energy contributions from bonds (B), angles (A), nonbonds (N) and dihedrals (D) at remarkable accuracy. The robustness of the proposed model is further validated by calculations that span over the conformational, configurational and reaction space. The transferability of this model on systems larger than the ones in the dataset is demonstrated by performing calculations on select large molecules. Importantly, employing the BAND NN model, it is possible to perform geometry optimizations starting from non-equilibrium structures along with predicting their energies.

scholarly journals Unblocking of stellar electron capture for neutron-rich N=50 nuclei at finite temperature

2020 ◽  
Vol 101 (2) ◽  
Author(s):  
Alan A. Dzhioev ◽  
K. Langanke ◽  
G. Martínez-Pinedo ◽  
A. I. Vdovin ◽  
Ch. Stoyanov
Keyword(s):  
Electron Capture ◽  
Finite Temperature

scholarly journals Tunable thermo-reversible bicontinuous nanoparticle gel driven by the binary solvent segregation

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yuyin Xi ◽  
Ronald S. Lankone ◽  
Li-Piin Sung ◽  
Yun Liu
Keyword(s):  
Phase Separation ◽  
Domain Size ◽  
Binary Solvent ◽  
Colloidal Systems ◽  
Colloidal Assembly ◽  
Structures And Properties ◽  
Wide Range ◽  
Equilibrium Process ◽  
Equilibrium Structures ◽  
Non Equilibrium

AbstractBicontinuous porous structures through colloidal assembly realized by non-equilibrium process is crucial to various applications, including water treatment, catalysis and energy storage. However, as non-equilibrium structures are process-dependent, it is very challenging to simultaneously achieve reversibility, reproducibility, scalability, and tunability over material structures and properties. Here, a novel solvent segregation driven gel (SeedGel) is proposed and demonstrated to arrest bicontinuous structures with excellent thermal structural reversibility and reproducibility, tunable domain size, adjustable gel transition temperature, and amazing optical properties. It is achieved by trapping nanoparticles into one of the solvent domains upon the phase separation of the binary solvent. Due to the universality of the solvent driven particle phase separation, SeedGel is thus potentially a generic method for a wide range of colloidal systems.

Evolution of nonlinear stationary formations in a quantum plasma at finite temperature

2021 ◽  
Vol 76 (4) ◽  
pp. 329-347
Author(s):  
Swarniv Chandra ◽  
Chinmay Das ◽  
Jit Sarkar
Keyword(s):  
Finite Temperature ◽  
Acoustic Waves ◽  
Quantum Plasma ◽  
Quantum Hydrodynamics ◽  
Stationary Structure ◽  
Gradual Evolution ◽  
Layer Structures ◽  
Model Equations ◽  
Electron Acoustic ◽  
Shock Fronts

Abstract In this paper we have studied the gradual evolution of stationary formations in electron acoustic waves at a finite temperature quantum plasma. We have made use of Quantum hydrodynamics model equations and obtained the KdV-Burgers equation. From here we showed how the amplitude modulated solitons evolve from double layer structures through shock fronts and ultimately converging into solitary structures. We have studied the various parametric influences on such stationary structure and also showed how the gradual variations of these parameter affect the transition from one form to another. The results thus obtained will help in the generation and structure of the structures in their respective domain. Much of the experiments on dense plasma will benefit from the parametric study. Further we have studied amplitude modulation followed by a detailed study on chaos.

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