We present a new artificial chemistry simulator based on simple physical and chemical rules. The simulator relies on a simplification of bonding and internal energy concepts found in chemistry to model simple, large scale, chemical reactions without delay between computation and visualization. Energy introduction and removal can be controlled in the simulations in order to modulate reaction rat...

Recent developments in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.

Vahid Khakyzadeh was born in Hamedan, Iran. He received his B.S. degree (Pure Chemistry) and M.S. degree (Organic Chemistry) from Bu-Ali Sina University, Hamedan, Iran, at 2008, 2010 respectively under supervision of professor Mohammad Ali Zolfigol. He is currently working on his Ph. D. under the supervision of professor Mohammad Ali Zolfigol in organic chemistry. Among his recent awards, Vahid...

peperomia pellucida leaf extract was characterized for its anticancer, antimicrobial, antioxidant activities, and chemical compositions. anticancer activity of p. pellucida leaf extract was determined through colorimetric mtt (tetrazolium) assay against human breast adenocarcinoma (mcf-7) cell line and the antimicrobial property of the plant extract was revealed by using two-fold broth micro-di...

regioselective synthesis of highly functionalized pyranopyrazoles was achieved in excellent yield from phenyl pyrazolone, substituted aromatic aldehyde with nitroketene-n,s-acetal in the presence of indium trichloride as a versatile catalyst under reflux condition in ethanol-water mixture. all reactions preceeded within a short period of time with excellent purity. all of the synthesized compou...

some n¬-acyl-n'-aryl thiourea derivatives 4(a-f) have been prepared by the reaction of acyl halides ammonium thiocyanate and aryl amines. the structures of synthesized compounds have been characterized by ir, 1hnmr spectral studies. the synthesized compounds 5(a-f) have been screened for antibacterial activity. the effect of the structure of the investigated compounds on the antibacterial activ...

in order to gain a better understanding of the chemistry of methanl-to-hydro-carbon conversion, it is necessary to determine the nature of the primary reaction products. experiments carried out in this work on h-zsm-11, using a continuous flow reactor linked to an on-line gas chromatograph demonstrated that ethylene and methane are the primary reaction products. the results obtained using solid...

Oil-water emulsion flow behaviour was characterized with respect to surface chemistry. A state of the art stirred tank experimental set up was constructed that measured dynamic droplet size evolution with varying impeller speed. This technique was demonstrated with model Nexbase oil (with and without SPAN 80 surfactants) and water emulsions. Further, a CFD model for droplet size prediction was ...

Oceans dominate emissions of dimethyl sulfide (DMS), the major natural sulfur source. DMS is important for the formation of non-sea salt sulfate (nss-SO42-) aerosols and secondary particulate matter over oceans and thus, significantly influence global climate. The mechanism of DMS oxidation has accordingly been investigated in several different model studies in the past. However, these studies ...

In this work, a novel model for Large Eddy Simulations (LES) of high Reynolds moderate Damkohler number turbulent §ames is proposed. The development is motivated by the need for more accurate and versatile LES combustion models for engineering applications such as jet engines. The model is based on the ¦nite rate chemistry approach in which the ¦ltered species equations of a reduced reaction m...