CA2349699A1 - Conception de nouveaux materiaux dont l'usage fait intervenir une liaison chimique au moyen d'un descripteur de ladite liaison - Google Patents

Conception de nouveaux materiaux dont l'usage fait intervenir une liaison chimique au moyen d'un descripteur de ladite liaison Download PDF

Info

Publication number
CA2349699A1
CA2349699A1 CA002349699A CA2349699A CA2349699A1 CA 2349699 A1 CA2349699 A1 CA 2349699A1 CA 002349699 A CA002349699 A CA 002349699A CA 2349699 A CA2349699 A CA 2349699A CA 2349699 A1 CA2349699 A1 CA 2349699A1
Authority
CA
Canada
Prior art keywords
mesh
calculation
determination
property
optimal
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.)
Withdrawn
Application number
CA002349699A
Other languages
English (en)
French (fr)
Inventor
Herve Toulhoat
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 CA2349699A1 publication Critical patent/CA2349699A1/fr
Withdrawn legal-status Critical Current

Links

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)
CA002349699A 2000-06-09 2001-06-06 Conception de nouveaux materiaux dont l'usage fait intervenir une liaison chimique au moyen d'un descripteur de ladite liaison Withdrawn CA2349699A1 (fr)

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 (1)

Publication Number Publication Date
CA2349699A1 true CA2349699A1 (fr) 2001-12-09

Family

ID=8851184

Family Applications (1)

Application Number Title Priority Date Filing Date
CA002349699A Withdrawn CA2349699A1 (fr) 2000-06-09 2001-06-06 Conception de nouveaux materiaux dont l'usage fait intervenir une liaison chimique au moyen d'un descripteur de ladite liaison

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
JP5244276B2 (ja) 2013-07-24
DK1161990T3 (da) 2012-06-18
ES2383513T3 (es) 2012-06-21
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
Zhang et al. Ensembles of metastable states govern heterogeneous catalysis on dynamic interfaces
Butcher et al. In situ oxidation study of Pt (110) and its interaction with CO
Kim et al. Active site localization of methane oxidation on Pt nanocrystals
Li et al. Surface tension effects on the reactivity of metal nanoparticles
Vicente et al. Bragg coherent diffraction imaging for in situ studies in electrocatalysis
Viñes et al. Methane activation by platinum: Critical role of edge and corner sites of metal nanoparticles
Losey et al. pH dependence of liquid–liquid phase separation in organic aerosol
Sun et al. Active site fluxional restructuring as a new paradigm in triggering reaction activity for nanocluster catalysis
Zijlstra et al. Coverage effects in CO dissociation on metallic cobalt nanoparticles
Righi et al. H2 dissociation on noble metal single atom catalysts adsorbed on and doped into CeO2 (111)
Dietze et al. Comparison of sintering by particle migration and ripening through first-principles-based simulations
Kamp et al. Soot and ash deposition characteristics at the catalyst-substrate interface and intra-layer interactions in aged diesel particulate filters illustrated using focused ion beam (FIB) milling
Groot et al. Separating catalytic activity at edges and terraces on platinum: Hydrogen dissociation
Herwig et al. Quasielastic neutron scattering and molecular dynamics simulation studies of the melting transition in butane and hexane monolayers adsorbed on graphite
Chen et al. Understanding the loading dependence of adsorbate diffusivities in hierarchical metal–organic frameworks
Foppa et al. Facile Fischer–Tropsch chain growth from CH2 monomers enabled by the dynamic CO adlayer
Golder et al. In Situ/Operando STM of the Fischer–Tropsch Synthesis on a Co (101̅15) Surface─ A Study to Bridge the Materials Gap between Single-Crystal Models and Supported Catalysts
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
Liu et al. Dynamic behavior of intermediate adsorbates to control activity and product selectivity in heterogeneous catalysis: methanol decomposition on Pt/TiO2 (110)
Zand et al. Elucidating the structure and composition of individual bimetallic nanoparticles in supported catalysts by atom probe tomography
Boden et al. Elucidating the initial oxidation of Pt (111) using large-scale atomistic thermodynamics: A ReaxFF study
Weststrate et al. Water Formation Kinetics on Co (0001) at Low and Near-Ambient Hydrogen Pressures in the Context of Fischer–Tropsch Synthesis
Kim et al. Correlation between defect and lattice states on modulated TiO2 (110) during redox reaction
CA2349699A1 (fr) Conception de nouveaux materiaux dont l'usage fait intervenir une liaison chimique au moyen d'un descripteur de ladite liaison

Legal Events

Date Code Title Description
EEER Examination request
MKEX Expiry

Effective date: 20210607

AZWI Withdrawn application

Effective date: 20210830

AZWI Withdrawn application

Effective date: 20210830