Numerical modeling tools for chemical vapor deposition

Development of general numerical simulation tools for chemical vapor deposition (CVD) was the objective of this study. Physical models of important CVD phenomena were developed and implemented into the commercial computational fluid dynamics software FLUENT. The resulting software can address general geometries as well as the most important phenomena occurring with CVD reactors: fluid flow patterns, temperature and chemical species distribution, gas phase and surface deposition. The physical models are documented which are available and examples are provided of CVD simulation capabilities

(2E)-3-(4-Chloro­phen­yl)-1-(4-hy­droxy­phen­yl)prop-2-en-1-one

In the title compound, C15H11ClO2, the dihedral angle between the mean planes of the chloro­benzene and hy­droxy­benzene rings is 6.5 (6)°. The mean plane of the prop-2-en-1-one group makes an angle of 18.0 (1)° with the hy­droxy­phenyl ring and 11.5 (1)° with the chloro­phenyl ring. The crystal packing is stabilized by inter­molecular O—H⋯O hydrogen bonds, weak C—H⋯O, C—H⋯π and π–π stacking inter­actions [centroid–centroid distances = 3.7771 (7) and 3.6917 (7) Å]

(E)-3-(3,4-Dimeth­oxy­phen­yl)-1-(2-hy­droxy­phen­yl)prop-2-en-1-one

In the title compound, C17H16O4, the dihedral angle between the mean planes of the hy­droxy­phenyl and dimeth­oxy­phenyl rings is 5.9 (6)°. The mean plane of the prop-2-en-1-one group makes dihedral angles of 3.6 (0) and 2.6 (7)° with the hy­droxy­phenyl and dimeth­oxy­phenyl rings, respectively. An intra­molecular O—H⋯O hydrogen bond occurs. The crystal packing is stabilized by weak inter­molecular C—H⋯O contacts and π–π stacking inter­actions [centroid–centroid distance = 3.6571 (8) Å]

4-(4-Chloro­phen­yl)-4-hy­droxy­piperidinium benzoate

In the title salt, C11H15ClNO+·C7H5O2 −, the dihedral angle between the mean planes of the chloro­phenyl ring of the cation and the benzene ring of the anion is 74.4 (1)°. In the cation, the six-membered piperazine ring adopts a chair conformation. The crystal packing is stabilized by inter­molecular N—H⋯O and O—H⋯O hydrogen bonds, and weak inter­molecular C—H⋯O, C—H⋯Cl and C—H⋯π inter­actions

Phosphorus recovery: a need for an integrated approach

Increasing cost of phosphate fertilizer, a scarcity of high quality phosphate rock (PR)and increasing surface water pollution are driving aneed to accelerate the recovery and re-use ofphosphorus (P) from various waste sectors. Options to recover P occur all along the open P cycle from mining to households to oceans. However, P recovery as a regional and global strategy towards P sustainability and future food, bio energy and water security is in its infancy because of a number of technological, socio-economic and institutional constraints. There is no single solution and resolving these constraints requires concerted collaboration betweenrelevant stakeholders and an integrated approach combiningsuccessful business models withsocio-economic and institutional change. We suggest that an operational framework is developed for fast tracking cost-effective recovery options

(E)-2-[(2-Hydr­oxy-5-nitro­phen­yl)iminiometh­yl]-4-nitro­phenolate

The title mol­ecule, C13H9N3O6, consists of a 2-hydr­oxy-5-nitro­phenyl­iminio group and a 4-nitro­phenolate group bonded to a methyl­ene C atom with both of the planar six-membered rings nearly in the plane of the mol­ecule [dihedral angle = 1.3 (4)°]. Each of the nitro O atoms is twisted slightly out of the plane of the mol­ecule. The amine group forms an intra­molecular hydrogen bond with both nearby O atoms, each of which has partial occupancy of attached H atoms [0.36 (3) and 0.64 (3)]. An extended π-delocalization throughout the entire mol­ecule exists producing a zwitterionic effect in this region of the mol­ecule. The shortened phenolate C—O bond [1.2749 (19)°], in concert with the slightly longer phenol C—O bond [1.3316 (19) Å], provides evidence for this effect. The crystal packing is influenced by extensive strong inter­molecular O—H⋯O hydrogen bonding between the depicted phenolate and hydr­oxy O atoms and their respective H atoms within the π-delocalized region of the mol­ecule. As a result, mol­ecules are linked into an infinite polymeric chain diagonally along the [110] plane of the unit cell in an alternate inverted pattern. A MOPAC AM1 calculation provides support for these observations

(2E)-1-(2-Bromo­phen­yl)-3-(4-chloro­phen­yl)prop-2-en-1-one

In the title compound, C15H10BrClO, the dihedral angle between the mean planes of the benzene rings in the ortho-bromo- and para-chloro-substituted rings is 70.5 (6)°. The dihedral angles between the mean plane of the prop-2-en-1-one group and the mean planes of the benzene rings in the 4-chloro­phenyl and 2-bromo­phenyl rings are 14.9 (3) and 63.3 (8)°, respectively. In the crystal, inversion dimers linked by pairs of weak C—H⋯O interactions are observed as well as aromatic π–π stacking inter­actions

N-(4-Bromo­phen­yl)-4-nitro­benzamide

In the title compound, C13H9BrN2O3, the dihedral angle between the mean planes of the two benzene rings is 3.6 (7)°. The amide group is twisted by 28.1 (6) and 31.8 (3)° from the mean planes of the 4-bromo­phenyl and 4-nitro­benzene rings, respectively. The crystal packing features weak inter­molecular N—H⋯O and C—H⋯O hydrogen bonds resulting in a three-dimensional network