國立虎尾科技大學 |

Computational Approaches for Chemistry Under Extreme Conditions

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Computational Approaches for Chemistry Under Extreme Conditions/ edited by Nir Goldman.
其他作者:	Goldman, Nir.
面頁冊數:	VIII, 293 p. 112 illus., 95 illus. in color.online resource. :
Contained By:	Springer Nature eBook
標題:	Chemistry, Physical and theoretical. -
電子資源:	https://doi.org/10.1007/978-3-030-05600-1
ISBN:	9783030056001

Computational Approaches for Chemistry Under Extreme Conditions
Computational Approaches for Chemistry Under Extreme Conditions[electronic resource] /edited by Nir Goldman. - 1st ed. 2019. - VIII, 293 p. 112 illus., 95 illus. in color.online resource. - Challenges and Advances in Computational Chemistry and Physics,282542-4491 ;. - Challenges and Advances in Computational Chemistry and Physics,21.

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

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

557299
Chemistry, Physical and theoretical.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

Computational Approaches for Chemistry Under Extreme Conditions
LDR:03382nam a22003975i 4500 001 1011490
003 DE-He213
005 20200701003802.0
007 cr nn 008mamaa
008 210106s2019 gw | s |||| 0|eng d
020 $a 9783030056001 $9 978-3-030-05600-1
024 7 $a 10.1007/978-3-030-05600-1 $2 doi
035 $a 978-3-030-05600-1
050 4 $a QD450-801
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
072 7 $a PNRP $2 thema
082 0 4 $a 541.2 $2 23
245 1 0 $a Computational Approaches for Chemistry Under Extreme Conditions $h [electronic resource] / $c edited by Nir Goldman.
250 $a 1st ed. 2019.
264 1 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2019.
300 $a VIII, 293 p. 112 illus., 95 illus. in color. $b online resource.
336 $a text $b txt $2 rdacontent
337 $a computer $b c $2 rdamedia
338 $a online resource $b cr $2 rdacarrier
347 $a text file $b PDF $2 rda
490 1 $a Challenges and Advances in Computational Chemistry and Physics, $x 2542-4491 ; $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, Physical and theoretical. $3 557299
650 0 $a Physical chemistry. $3 1148725
650 1 4 $a Theoretical and Computational Chemistry. $3 670313
650 2 4 $a Physical Chemistry. $3 668972
700 1 $a Goldman, Nir. $e editor. $4 edt $4 http://id.loc.gov/vocabulary/relators/edt $3 1305674
710 2 $a SpringerLink (Online service) $3 593884
773 0 $t Springer Nature eBook
776 0 8 $i Printed edition: $z 9783030055998
776 0 8 $i Printed edition: $z 9783030056018
830 0 $a Challenges and Advances in Computational Chemistry and Physics, $x 2542-4491 ; $v 21 $3 1258460
856 4 0 $u https://doi.org/10.1007/978-3-030-05600-1
912 $a ZDB-2-CMS
912 $a ZDB-2-SXC
950 $a Chemistry and Materials Science (SpringerNature-11644)
950 $a Chemistry and Material Science (R0) (SpringerNature-43709)