Molecular Simulation Methods for Safety Analyses of Nanomaterials

Zhao, Lina

doi:10.1002/9783527689125.ch14

Cited by 1 publication

(2 citation statements)

References 81 publications

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“…They have the same function formation but different parameters. [19] In addition, the most widely used reaction force field is ReaxFF (called ReaxFF MD) and it is the bridge between quantum chemistry and classic Newtonian mechanics as the chemical bonds could break or connect freely inside of fixing in the molecular which makes it possible to study the chemical reaction process in large-scale condensed matter. Therefore, reaction force field can deal with chemical reactions compared with CMD and it is more efficient when calculating large systems than AIMD.…”

Section: Introductionmentioning

confidence: 99%

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Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective

Sun

Yang

et al. 2020

Advanced Energy Materials

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the capacity of batteries; 3) large volume changes during circulation process can tend to bring about the fragmentation of solid electrolyte interphase (SEI), exposing the fresh lithium metal inside that the electrolyte will continue to react with lithium metal to consume the electrolyte and the growth of dendrite cannot be effectively inhibited (Figure 1). [3-6] Several ways have been put forward to solve these problems, [7-9] but the proposed methods to improve the performance of LMBs still face several influence factors: 1) the solvation sheath of Li + in liquid electrolyte and the ion conductivity in both gel and solid electrolyte; 2) the formation and components of solid electrolyte interfaces (SEI); (3) the deposition behavior of Li + on the surface of anode. A detailed microscopic understanding of island growth mechanism is required to successful solve these problems. Recently, some advanced characterization methods (scanning electron microscope, cryo-transmission electron microscope and lots of in situ characterization technology such as in situ X-ray diffraction, in situ fourier transform infrared spectroscopy, in situ UV absorption spectroscopy [10-12]) and advanced electrochemical measurement (cyclic voltammetry, impedance test, magnification test, exchange current density, and polarization test [13-16]) have been employed to figure out the dynamic behavior of different models. However, these characterizations and measurements are only focused on the description of test results in the level of phenomenon, lack of rational explanation. Many applications still need physical theoretical analysis to comprehend their kinetics mechanism, where molecular dynamics simulation can be used to strengthen the insights into the mechanism investigation of LMBs. [17] With the development of computational simulation technique such as Density Functional Theory (DFT) and Finite element simulation, molecular dynamics (MD) is one of the most frequently-used computational simulations in many fields. It is a science of simulating the motions of particles in system which combines with physics, mathematics and chemistry. Therefore, it can help researchers understand properties of assemblies of molecules by calculating the forces under different interaction potentials. Generally speaking, MD simulate can be divided into classic molecular dynamics (CMD) under Newtonian equation, reactive molecular dynamics (RMD) under reaction force field, ab initio molecular dynamics (AIMD) under Schrodinger The Li metal battery is attracting more and more attention in the field of electric vehicles because of its high theoretical capacity and low electrochemical potential. But its inherent disadvantages including uncontrolled lithium dendrites, high chemical activity, and large volume changes hold back the large-scale application of stable Li metal anodes. Recently, various computational studies have been used to facilitate the rationalization of experimental observed phenomenon. In this review, the progress of molecular dynamics simulations i...

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Section: Introductionmentioning

confidence: 99%

“…Therefore, reaction force field can deal with chemical reactions compared with CMD and it is more efficient when calculating large systems than AIMD. [19] The bond order (BO) concept is the core idea of ReaxFF MD, in which the interaction between atoms is defined as the function of BO and divide into bond,…”

Section: Introductionmentioning

confidence: 99%

Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective

Sun

Yang

et al. 2020

Advanced Energy Materials

View full text Add to dashboard Cite

show abstract

Molecular Simulation Methods for Safety Analyses of Nanomaterials

Cited by 1 publication

References 81 publications

Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective

Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective

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