JP5244276B2 - 化学結合のデスクリプタを用いて前記化学結合を生じさせる使用法を有する新規物質の設計 - Google Patents

化学結合のデスクリプタを用いて前記化学結合を生じさせる使用法を有する新規物質の設計 Download PDF

Info

Publication number
JP5244276B2
JP5244276B2 JP2001175271A JP2001175271A JP5244276B2 JP 5244276 B2 JP5244276 B2 JP 5244276B2 JP 2001175271 A JP2001175271 A JP 2001175271A JP 2001175271 A JP2001175271 A JP 2001175271A JP 5244276 B2 JP5244276 B2 JP 5244276B2
Authority
JP
Japan
Prior art keywords
unit cell
substance
descriptor
atoms
total energy
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Expired - Lifetime
Application number
JP2001175271A
Other languages
English (en)
Japanese (ja)
Other versions
JP2002011354A (ja
JP2002011354A5 (https=
Inventor
トゥーオア エルヴェ
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
IFP Energies Nouvelles IFPEN
Original Assignee
IFP Energies Nouvelles IFPEN
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by IFP Energies Nouvelles IFPEN filed Critical IFP Energies Nouvelles IFPEN
Publication of JP2002011354A publication Critical patent/JP2002011354A/ja
Publication of JP2002011354A5 publication Critical patent/JP2002011354A5/ja
Application granted granted Critical
Publication of JP5244276B2 publication Critical patent/JP5244276B2/ja
Anticipated expiration legal-status Critical
Expired - Lifetime legal-status Critical Current

Links

Images

Classifications

    • GPHYSICS
    • G21NUCLEAR PHYSICS; NUCLEAR ENGINEERING
    • G21FPROTECTION AGAINST X-RADIATION, GAMMA RADIATION, CORPUSCULAR RADIATION OR PARTICLE BOMBARDMENT; TREATING RADIOACTIVELY CONTAMINATED MATERIAL; DECONTAMINATION ARRANGEMENTS THEREFOR
    • G21F9/00Treating radioactively contaminated material; Decontamination arrangements therefor
    • G21F9/28Treating solids
    • G21F9/30Processing
    • G21F9/301Processing by fixation in stable solid media
    • G21F9/302Processing by fixation in stable solid media in an inorganic matrix
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J19/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J19/0046Sequential or parallel reactions, e.g. for the synthesis of polypeptides or polynucleotides; Apparatus and devices for combinatorial chemistry or for making molecular arrays
    • GPHYSICS
    • G21NUCLEAR PHYSICS; NUCLEAR ENGINEERING
    • G21FPROTECTION AGAINST X-RADIATION, GAMMA RADIATION, CORPUSCULAR RADIATION OR PARTICLE BOMBARDMENT; TREATING RADIOACTIVELY CONTAMINATED MATERIAL; DECONTAMINATION ARRANGEMENTS THEREFOR
    • G21F9/00Treating radioactively contaminated material; Decontamination arrangements therefor
    • G21F9/04Treating liquids
    • G21F9/06Processing
    • G21F9/16Processing by fixation in stable solid media
    • G21F9/162Processing by fixation in stable solid media in an inorganic matrix, e.g. clays, zeolites
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068Means for controlling the apparatus of the process
    • B01J2219/00686Automatic
    • B01J2219/00689Automatic using computers
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068Means for controlling the apparatus of the process
    • B01J2219/00695Synthesis control routines, e.g. using computer programs
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068Means for controlling the apparatus of the process
    • B01J2219/007Simulation or vitual synthesis
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068Means for controlling the apparatus of the process
    • B01J2219/00702Processes involving means for analysing and characterising the products
    • B01J2219/00707Processes involving means for analysing and characterising the products separated from the reactor apparatus
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/00718Type of compounds synthesised
    • B01J2219/00745Inorganic compounds
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/00718Type of compounds synthesised
    • B01J2219/00745Inorganic compounds
    • B01J2219/00747Catalysts
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/00718Type of compounds synthesised
    • B01J2219/00745Inorganic compounds
    • B01J2219/0075Metal based compounds
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/00718Type of compounds synthesised
    • B01J2219/00745Inorganic compounds
    • B01J2219/0075Metal based compounds
    • B01J2219/00752Alloys
    • BPERFORMING OPERATIONS; TRANSPORTING
    • B01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/00718Type of compounds synthesised
    • B01J2219/00745Inorganic compounds
    • B01J2219/0075Metal based compounds
    • B01J2219/00754Metal oxides
    • CCHEMISTRY; METALLURGY
    • C40COMBINATORIAL TECHNOLOGY
    • C40BCOMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES
    • C40B30/00Methods of screening libraries
    • C40B30/08Methods of screening libraries by measuring catalytic activity
    • CCHEMISTRY; METALLURGY
    • C40COMBINATORIAL TECHNOLOGY
    • C40BCOMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES
    • C40B40/00Libraries per se, e.g. arrays, mixtures
    • C40B40/18Libraries containing only inorganic compounds or inorganic materials

Landscapes

  • Chemical & Material Sciences (AREA)
  • Organic Chemistry (AREA)
  • Physics & Mathematics (AREA)
  • Engineering & Computer Science (AREA)
  • General Engineering & Computer Science (AREA)
  • High Energy & Nuclear Physics (AREA)
  • Inorganic Chemistry (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Analysing Materials By The Use Of Radiation (AREA)
  • Catalysts (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Adhesives Or Adhesive Processes (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
JP2001175271A 2000-06-09 2001-06-11 化学結合のデスクリプタを用いて前記化学結合を生じさせる使用法を有する新規物質の設計 Expired - Lifetime JP5244276B2 (ja)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
FR0007473A FR2810112B1 (fr) 2000-06-09 2000-06-09 Conception de nouveaux materiaux dont l'usage fait intervenir une liaison chimique au moyen descripteur de ladite liaison
FR0007473 2000-06-09

Publications (3)

Publication Number Publication Date
JP2002011354A JP2002011354A (ja) 2002-01-15
JP2002011354A5 JP2002011354A5 (https=) 2011-11-24
JP5244276B2 true JP5244276B2 (ja) 2013-07-24

Family

ID=8851184

Family Applications (1)

Application Number Title Priority Date Filing Date
JP2001175271A Expired - Lifetime JP5244276B2 (ja) 2000-06-09 2001-06-11 化学結合のデスクリプタを用いて前記化学結合を生じさせる使用法を有する新規物質の設計

Country Status (7)

Country Link
EP (1) EP1161990B1 (https=)
JP (1) JP5244276B2 (https=)
AT (1) ATE547172T1 (https=)
CA (1) CA2349699A1 (https=)
DK (1) DK1161990T3 (https=)
ES (1) ES2383513T3 (https=)
FR (1) FR2810112B1 (https=)

Families Citing this family (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2003053197A (ja) * 2001-08-09 2003-02-25 Inst Fr Petrole 化学結合のデスクリプタを用いて前記化学結合を生じさせる使用法を有する新規物質の設計

Family Cites Families (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP3378332B2 (ja) * 1994-01-12 2003-02-17 株式会社東芝 材料設計支援システム及び材料設計支援方法
EP0865890A4 (en) * 1996-08-08 1999-05-26 Bridgestone Corp MULTI-COMPONENT MATERIAL DESIGN METHOD, OPTIMIZATION ANALYZER, AND INFORMATION MEDIUM ON WHICH THE MULTI-COMPONENT MATERIAL OPTIMIZATION PROGRAM IS RECORDED
JP3335881B2 (ja) * 1996-08-13 2002-10-21 株式会社東芝 材料設計支援システム、およびコンピュータシステムに系の安定構造や動的挙動を原子や分子レベルで解析させこれにより材料の設計支援を行うためのコンピュータプログラムを格納した記憶媒体
FR2758278B1 (fr) * 1997-01-15 1999-02-19 Inst Francais Du Petrole Catalyseur comprenant un sulfure mixte et utilisation en hydroraffinage et hydroconversion d'hydrocarbures
JPH10334515A (ja) * 1997-05-30 1998-12-18 Asahi Chem Ind Co Ltd 相変化型光記録媒体の設計方法

Also Published As

Publication number Publication date
FR2810112A1 (fr) 2001-12-14
EP1161990B1 (fr) 2012-02-29
JP2002011354A (ja) 2002-01-15
DK1161990T3 (da) 2012-06-18
ES2383513T3 (es) 2012-06-21
CA2349699A1 (fr) 2001-12-09
EP1161990A1 (fr) 2001-12-12
ATE547172T1 (de) 2012-03-15
FR2810112B1 (fr) 2007-08-03

Similar Documents

Publication Publication Date Title
US6799089B2 (en) Design of new materials whose use produces a chemical bond with a descriptor of said bond
Hammer et al. Theoretical surface science and catalysis—calculations and concepts
Timoshenko et al. “Inverting” X-ray absorption spectra of catalysts by machine learning in search for activity descriptors
Tao et al. Atomic-scale observations of catalyst structures under reaction conditions and during catalysis
Giannakakis et al. Mechanistic and electronic insights into a working NiAu single-atom alloy ethanol dehydrogenation catalyst
Ke et al. Density functional theory: an essential partner in the integrated computational materials engineering approach to corrosion
Greeley et al. Electronic structure and catalysis on metal surfaces
Chen et al. Hierarchical multiscale modeling of methane steam reforming reactions
Chen et al. Reactant-induced dynamic stabilization of highly dispersed Pt catalysts on ceria dictating the reactivity of CO oxidation
Luo et al. H2 Activation on pristine and substitutional ZnO (1010) and Cr2O3 (001) surfaces by density functional theory calculations
Sainju et al. In situ studies of single-nanoparticle-level nickel thermal oxidation: From early oxide nucleation to diffusion-balanced oxide thickening
Prasai et al. On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments
Petersen et al. Role of step sites and surface vacancies in the adsorption and activation of CO on χ-Fe5C2 surfaces
Gomzi et al. ReaxFF force field development and application for toluene adsorption on MnMO x (M= Cu, Fe, Ni) catalysts
Zhang et al. Do Rh-Hydride Phases Contribute to the Catalytic Activity of Rh Catalysts under Reductive Conditions?
JP5244276B2 (ja) 化学結合のデスクリプタを用いて前記化学結合を生じさせる使用法を有する新規物質の設計
Jiang et al. Breaking continuously packed bimetallic sites to singly dispersed on nonmetallic support for efficient hydrogen production
Wang et al. H resurface and hot H promoted H2 recombination on Ni (111): effects of arrangement, surface coverage, and lattice motion
Kläger et al. Kinetics of the Fischer–Tropsch synthesis on cobalt single crystals under scanning tunneling microscopy control
Khan et al. Catalyst Cluster-Induced Support Restructuring
Rijpstra et al. Ab initio study of the trapping of polonium on noble metals
Koley et al. A Vacancy-Driven Intermetallic Phase: Rh3Cd5− δ (δ∼ 0.56)
Filhol et al. Ethylene adsorption and coadsorption with H on Pd (110) from first principles
JP2003053197A (ja) 化学結合のデスクリプタを用いて前記化学結合を生じさせる使用法を有する新規物質の設計
Schlögl The functional interface in catalysis

Legal Events

Date Code Title Description
A621 Written request for application examination

Free format text: JAPANESE INTERMEDIATE CODE: A621

Effective date: 20080602

A977 Report on retrieval

Free format text: JAPANESE INTERMEDIATE CODE: A971007

Effective date: 20110428

A131 Notification of reasons for refusal

Free format text: JAPANESE INTERMEDIATE CODE: A131

Effective date: 20110705

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20111003

A524 Written submission of copy of amendment under article 19 pct

Free format text: JAPANESE INTERMEDIATE CODE: A524

Effective date: 20111003

A02 Decision of refusal

Free format text: JAPANESE INTERMEDIATE CODE: A02

Effective date: 20120605

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20121004

A911 Transfer to examiner for re-examination before appeal (zenchi)

Free format text: JAPANESE INTERMEDIATE CODE: A911

Effective date: 20121108

A131 Notification of reasons for refusal

Free format text: JAPANESE INTERMEDIATE CODE: A131

Effective date: 20121204

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20130213

TRDD Decision of grant or rejection written
A01 Written decision to grant a patent or to grant a registration (utility model)

Free format text: JAPANESE INTERMEDIATE CODE: A01

Effective date: 20130312

A61 First payment of annual fees (during grant procedure)

Free format text: JAPANESE INTERMEDIATE CODE: A61

Effective date: 20130408

FPAY Renewal fee payment (event date is renewal date of database)

Free format text: PAYMENT UNTIL: 20160412

Year of fee payment: 3

R150 Certificate of patent or registration of utility model

Ref document number: 5244276

Country of ref document: JP

Free format text: JAPANESE INTERMEDIATE CODE: R150

Free format text: JAPANESE INTERMEDIATE CODE: R150

R250 Receipt of annual fees

Free format text: JAPANESE INTERMEDIATE CODE: R250

R250 Receipt of annual fees

Free format text: JAPANESE INTERMEDIATE CODE: R250

R250 Receipt of annual fees

Free format text: JAPANESE INTERMEDIATE CODE: R250

R250 Receipt of annual fees

Free format text: JAPANESE INTERMEDIATE CODE: R250

R250 Receipt of annual fees

Free format text: JAPANESE INTERMEDIATE CODE: R250

R250 Receipt of annual fees

Free format text: JAPANESE INTERMEDIATE CODE: R250

EXPY Cancellation because of completion of term