國立高雄大學圖資館 |

Language: English

Back

Computational approaches for chemist...

Goldman, Nir.

Computational approaches for chemistry under extreme conditions

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computational approaches for chemistry under extreme conditionsedited by Nir Goldman.
other author:	Goldman, Nir.
Published:	Cham :Springer International Publishing :2019.
Description:	viii, 293 p. :ill. (some col.), digital ;24 cm.
Contained By:	Springer eBooks
Subject:	ChemistryMathematics.
Online resource:	https://doi.org/10.1007/978-3-030-05600-1
ISBN:	9783030056001$q(electronic bk.)

Computational approaches for chemistry under extreme conditions
Computational approaches for chemistry under extreme conditions[electronic resource] /edited by Nir Goldman. - Cham :Springer International Publishing :2019. - viii, 293 p. :ill. (some col.), digital ;24 cm. - Challenges and advances in computational chemistry and physics,v.282542-4491 ;. - Challenges and advances in computational chemistry and physics ;v.11.

Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia's Z Machine -- Computational Discovery of New High Nitrogen Energetic Materials -- Accelerated Molecular Dynamics Simulations of Shock-induced Chemistry: Application to Liquid Benzene -- Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales -- Free energy calculations of electric field induced chemistry -- Force Field Development and Nanoreactor Chemistry -- Application of ReaxFF Reactive Molecular Dynamics and Continuum Methods in High Temperature/Pressure Pyrolysis of Fuel Mixtures -- Shock-induced chemistry: molecular dynamics and coarse grain modeling -- Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations -- Toward a predictive hierarchical multiscale modelling approach for energetic materials.

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.

ISBN: 9783030056001$q(electronic bk.)

Standard No.: 10.1007/978-3-030-05600-1doiSubjects--Topical Terms:

194742
Chemistry
--Mathematics.

LC Class. No.: QD39.3.M3 / C667 2019

Dewey Class. No.: 540.151

Computational approaches for chemistry under extreme conditions
LDR:03051nmm a2200337 a 4500 001 553597
003 DE-He213
005 20190828162653.0
006 m d
007 cr nn 008maaau
008 191112s2019 gw s 0 eng d
020 $a 9783030056001$q(electronic bk.)
020 $a 9783030055998$q(paper)
024 7 $a 10.1007/978-3-030-05600-1 $2 doi
035 $a 978-3-030-05600-1
040 $a GP $c GP
041 0 $a eng
050 4 $a QD39.3.M3 $b C667 2019
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
072 7 $a PNRP $2 thema
082 0 4 $a 540.151 $2 23
090 $a QD39.3.M3 $b C738 2019
245 0 0 $a Computational approaches for chemistry under extreme conditions $h [electronic resource] / $c edited by Nir Goldman.
260 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2019.
300 $a viii, 293 p. : $b ill. (some col.), digital ; $c 24 cm.
490 1 $a Challenges and advances in computational chemistry and physics, $x 2542-4491 ; $v v.28
505 0 $a Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia's Z Machine -- Computational Discovery of New High Nitrogen Energetic Materials -- Accelerated Molecular Dynamics Simulations of Shock-induced Chemistry: Application to Liquid Benzene -- Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales -- Free energy calculations of electric field induced chemistry -- Force Field Development and Nanoreactor Chemistry -- Application of ReaxFF Reactive Molecular Dynamics and Continuum Methods in High Temperature/Pressure Pyrolysis of Fuel Mixtures -- Shock-induced chemistry: molecular dynamics and coarse grain modeling -- Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations -- Toward a predictive hierarchical multiscale modelling approach for energetic materials.
520 $a 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.
650 0 $a Chemistry $x Mathematics. $3 194742
650 0 $a Cheminformatics. $3 225269
650 1 4 $a Theoretical and Computational Chemistry. $3 273882
650 2 4 $a Physical Chemistry. $3 273698
700 1 $a Goldman, Nir. $3 834990
710 2 $a SpringerLink (Online service) $3 273601
773 0 $t Springer eBooks
830 0 $a Challenges and advances in computational chemistry and physics ; $v v.11 $3 591918
856 4 0 $u https://doi.org/10.1007/978-3-030-05600-1
950 $a Chemistry and Materials Science (Springer-11644)