scholarly journals From adaptive resolution to molecular dynamics of open systems

2021 ◽  
Vol 94 (9) ◽  
Author(s):  
Robinson Cortes-Huerto ◽  
Matej Praprotnik ◽  
Kurt Kremer ◽  
Luigi Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Soft Matter ◽  
Open Systems ◽  
Condensed Matter ◽  
Simulation Method ◽  
Chemical Physics ◽  
Basic Principles ◽  
Adaptive Resolution ◽  
Resolution Simulation ◽  
Theoretical Developments

Abstract We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its basic principles and presenting its current numerical and theoretical developments. Examples of applications to systems of interest to soft matter, chemical physics, and condensed matter illustrate the method’s advantages and limitations in its practical use and thus settle the challenge for further future numerical and theoretical developments. Graphic abstract

The physics of open systems for the simulation of complex molecular environments in soft matter

Soft Matter ◽  
2019 ◽  
Vol 15 (10) ◽  
pp. 2114-2124 ◽  
Author(s):  
Giovanni Ciccotti ◽  
Luigi Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Soft Matter ◽  
Open Systems

Multiscale molecular dynamics of open systems represents a powerful tool of investigation in soft matter.

scholarly journals Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method

2021 ◽  
Vol 33 (18) ◽  
pp. 184003
Author(s):  
L A Baptista ◽  
R C Dutta ◽  
M Sevilla ◽  
M Heidari ◽  
R Potestio ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Simulation Method ◽  
Theory Approach ◽  
Functional Theory ◽  
Adaptive Resolution ◽  
Resolution Simulation

scholarly journals Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation

2015 ◽  
Vol 17 (8) ◽  
pp. 083042 ◽  
Author(s):  
Animesh Agarwal ◽  
Jinglong Zhu ◽  
Carsten Hartmann ◽  
Han Wang ◽  
Luigi Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Adaptive Resolution ◽  
Resolution Simulation

scholarly journals High Field Single- to Few-Cycle THz Generation with Lithium Niobate

Photonics ◽  
2021 ◽  
Vol 8 (6) ◽  
pp. 183
Author(s):  
Xing Zhu ◽  
David R. Bacon ◽  
Julien Madéo ◽  
Keshav M. Dani
Keyword(s):  
Lithium Niobate ◽  
Condensed Matter ◽  
High Harmonic ◽  
Nonlinear Spectroscopy ◽  
Optical Rectification ◽  
Phase Matching ◽  
Nonlinear Phenomena ◽  
Generation Efficiency ◽  
Basic Principles ◽  
Thz Generation

The transient terahertz (THz) pulse with high peak field has become an important tool for matter manipulation, enabling many applications such as nonlinear spectroscopy, particle acceleration, and high harmonic generation. Among the widely used THz generation techniques, optical rectification in lithium niobate (LN) has emerged as a powerful method to achieve high fields at low THz frequencies, suitable to exploring novel nonlinear phenomena in condensed matter systems. In this review, we focus on introducing single- to few-cycle THz generation in LN, including the basic principles, techniques, latest developments, and current limitations. We will first discuss the phase matching requirements of LN, which leads to Cherenkov-like radiation, and the tilted pulse front (TPF) technique. Emphasis will be put on the TPF technique, which has been shown to improve THz generation efficiency, but still has many limitations. Different geometries used to produce continuous and discrete TPF will be systematically discussed. We summarize the advantages and limitations of current techniques and future trends.

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation

Self-diffusion of lignite/water under different temperatures and pressure: A molecular dynamics study

2016 ◽  
Vol 30 (01) ◽  
pp. 1550253 ◽  
Author(s):  
Xinjian Liu ◽  
Yu Jin ◽  
Congliang Huang ◽  
Jingfeng He ◽  
Zhonghao Rao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water System ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Low Rank ◽  
Self Diffusion ◽  
Change Mechanism ◽  
Different Temperatures ◽  
Temperature And Pressure

Temperature and pressure have direct and remarkable implications for drying and dewatering effect of low rank coals such as lignite. To understand the microenergy change mechanism of lignite, the molecular dynamics simulation method was performed to study the self-diffusion of lignite/water under different temperatures and pressure. The results showed that high temperature and high pressure can promote the diffusion of lignite/water system, which facilitates the drying and dewatering of lignite. The volume and density of lignite/water system will increase and decrease with temperature increasing, respectively. Though the pressure within simulation range can make lignite density increase, the increasing pressure showed a weak impact on variation of density.

THE "FOLDING" BEHAVIORS OF HOMOPOLYMERS WITH ONE END FIXED

2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Conformational Changes ◽  
Canonical Ensemble ◽  
Interaction Strength ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Native Conformation ◽  
Collapse Temperature

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .

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