عنوان

Computational approaches for chemistry under extreme conditions /

3030056007

3030056015

9783030056001

9783030056018

303005599X

9783030055998

Computational approaches for chemistry under extreme conditions /

[Book]

Nir Goldman, editor.

Cham, Switzerland :

Springer,

2019.

1 online resource (viii, 293 pages) :

illustrations (some color)

Challenges and advances in computational chemistry and physics,

volume 28

2542-4491 ;

Includes index.

Intro; Preface; Contents; 1 Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia's Z Machine; 1.1 Introduction; 1.2 First-Principles Simulations of Shocked Polymers; 1.2.1 First-Principles Thermodynamics of Shock Compression; 1.2.2 Analysis of Chemical Composition-Tracking Bonds; 1.3 Classical Molecular Dynamics Simulations of Polymers Under Shock Compression; 1.4 Z Experiments on Polymer Materials; 1.5 Summary and Conclusions; References; 2 Computational Discovery of New High-Nitrogen Energetic Materials; 2.1 Introduction

2.2 First-Principles Crystal Structure Prediction2.3 Computational Discovery of High-N Pentazolate Energetic Materials; 2.3.1 Sodium Pentazolates; 2.3.2 Cesium Pentazolates; 2.3.3 Pentazole and Ammonium Pentazolate; 2.4 Comparison of Pentazolate Crystals; 2.5 Synthesis of Cesium Pentazolate (CsN5); 2.6 Conclusions; References; 3 Accelerated Molecular Dynamics Simulations of Shock-Induced Chemistry: Application to Liquid Benzene; 3.1 Introduction; 3.2 Shock Compression of Liquid Benzene; 3.3 Density Functional Tight Binding for Hydrocarbons

3.4 Extended Lagrangian Born-Oppenheimer Molecular Dynamics3.5 Parallel Replica Dynamics; 3.6 Calculation of the Unreacted Hugoniot of Liquid Benzene; 3.7 Results; 3.8 Discussion and Summary; References; 4 Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales; 4.1 Introduction; 4.2 Force Matching Overview; 4.3 DFTB: Rapidly Tunable Models for High Throughput Quantum Molecular Dynamics; 4.3.1 Application to Glycine Dimerization: Computational Details; 4.3.2 ERep Parameterization and Benchmarking

4.3.3 The Total Free Energy surface for Glycine Dimerization: Insights from Force-Matched DFTB4.3.4 DFTB Force Matching: Outlook; 4.4 ChIMES: Fast, Scalable Machine-Learned Reactive Force Fields; 4.4.1 The ChIMES Force Field; 4.4.2 Application to Molten Carbon: Computational Details; 4.4.3 ChIMES Sensitivity to User-Specified Parameters; 4.4.4 Molten Carbon: Comparing ChIMES and Existing Reactive Models; 4.4.5 ChIMES: Outlook; 4.5 Conclusions; References; 5 Free Energy Calculations of Electric Field-Induced Chemistry; 5.1 Introduction; 5.2 Methods

5.2.1 Static and Homogeneous Electric Fields in Ab Initio Codes5.2.2 Free Energy Landscapes: Collective Variables and Metadynamics; 5.2.3 A New Metric for Free Energy Calculations; 5.2.4 Computational Details; 5.3 Chemical Reactions Under Intense Electric Fields; 5.3.1 Ab Initio Miller Experiments; 5.3.2 Ab Initio Miller-Like Experiments and the Synthesis of Simple Sugars; 5.3.3 Field-Induced Chemical Reactions in Energy-Related Research; 5.3.4 The Role of Solvation in Presence of an Electric Field; 5.4 Ab Initio Free Energy Methods for Chemical Reactions in Solution

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This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.

Springer Nature

com.springer.onix.9783030056001

Computational approaches for chemistry under extreme conditions.

9783030055998

Cheminformatics.

Chemistry-- Mathematics.

Cheminformatics.

Chemistry-- Mathematics.

PNRP

PNRP

SCI013050

Goldman, Nir

20200823081655.0

pn

[Book]

Y