Abstract: This disclosure relates generally to a corrosion inhibitor compositions. The corrosion inhibition property of a molecules is related to low energy gap (?Egap) between lowest un-occupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO). State-of-art corrosion inhibitors are associated with a considerable toxicity profile. Especially being toxic to the environment, including marine and freshwater areas. The proposed corrosion inhibitor composition is developed by screening the large number of chemical compounds having substantially safe environment profile and having low ?Egap based on HOMO and LUMO calculations. The screened compounds are utilized in preparing the corrosion inhibitor compositions. The compositions so developed demonstrated excellent corrosion inhibition efficiency as well as minimum toxicity profile, thus completely safer to the environment.

Abstract: This disclosure relates generally to a method and system for identifying candidate bioreceptors suitable for designing biosensors to identify an analyte of interest. State-of-art methods mainly focus on interaction of the bioreactor and the analyte. However, interaction of the bioreceptor with a substrate before binding to the analyte as well as a biofluid surrounding the bioreceptor and the analyte greatly influences such interactions. The present method utilizes combined approach of molecular dynamics (MD) and artificial neural network (ANN) based screening to systematically identify candidate bioreceptor with favorable energy profile and feasible interactions with the analyte of interest. The method involves computing RMSD plots to study individual interactions among a bioreceptor-substrate, a bioreceptor-analyte and an analyte-bioreceptor-substate complex. Further, potential of mean force (PMF) is computed for the analyte-bioreceptor-substate complex.

Abstract: This disclosure relates generally to methods and systems for screening and design of corrosion inhibitors. Conventional techniques in the art for predicting the inhibition efficiency of the molecule are not so accurate, where the inhibition efficiency is one of the important parameter for screening and design of corrosion inhibitors. In the present disclosure, the IE prediction model is developed by training a multi-task network model using the molecular descriptors of different classes of the molecules, and also the experimental conditions of the molecule. Further, a unique screening technique is disclosed that screens the molecules using various parameters including the inhibition efficiency of the molecule, an energy gap of the molecule, a synergistic effect of the molecules and an interaction energy of the molecules. Further the present disclosure allows to design a new molecule by making changes to the molecules that suits based on the end applications.

Abstract: Metal corrosion is a ubiquitous phenomenon costing the global economy, trillions of dollars annually. Conventional corrosion inhibitor compounds are either not so effective or require huge amount of inhibitor for adequate protection. The present disclosure addresses the problem of acid corrosion of iron and iron alloys which is relevant for a wide variety of industries such as oil and gas production and acid pickling etc. The technical solution provided in the present disclosure is a new corrosion inhibitor composition including Naphthalene-1-thiocarboxamide for iron and iron alloys in HCl media. This is specifically relevant for acid well stimulation in the oil and gas industries.

Abstract: This disclosure relates generally to methods and systems for screening and design of corrosion inhibitors. Conventional techniques in the art for predicting the inhibition efficiency of the molecule are not so accurate, where the inhibition efficiency is one of the important parameter for screening and design of corrosion inhibitors. In the present disclosure, the IE prediction model is developed by training a multi-task network model using the molecular descriptors of different classes of the molecules, and also the experimental conditions of the molecule. Further, a unique screening technique is disclosed that screens the molecules using various parameters including the inhibition efficiency of the molecule, an energy gap of the molecule, a synergistic effect of the molecules and an interaction energy of the molecules. Further the present disclosure allows to design a new molecule by making changes to the molecules that suits based on the end applications.

Abstract: This disclosure relates generally to method and system for designing the formulated products. Conventional techniques for designing the formulated products, meeting final functional properties, are limited. Further, understanding user requirements and active incorporation of the user requirements during design phase is quite challenging. The present disclosure herein provides method and system that solve the technical problem of extracting the functional requirement by establishing continuous conversation with the user. An optimal prediction function for each functional requirement is determined by using a plurality of prediction models. An optimization technique along with an objective function is employed to determine optimized solutions comprising list of ingredients, possible concentration level of each ingredient, the process parameters, and the operating parameters for obtaining the desired formulation based on the user requirement.

Abstract: This disclosure relates generally to selective flocculation, and more particularly to portable test-device for performing selective flocculation experiments in continuous mode. The test-device includes a slurry inflow system, a flocculant tank, a static mixer, a control pumping system, and a thickener system. The static mixer is connected to the slurry inflow system and the flocculant tank, to receive and mix flocculant solution and slurry and cause formation of floc. The control pumping system connects the flocculant tank and the slurry inflow system to the static mixer to control the control parameters responsible for pumping the slurry and flocculant solution in the continuous mode in the static mixer. The thickener system comprises a thickener tank to receive treated slurry and the floc from the static mixer, separately collect tailings and the floc from the thickening tank. The components of the portable test-device are removably connected to each other.

Abstract: This disclosure relates generally to selective flocculation, and more particularly to portable test-device for performing selective flocculation experiments in continuous mode. The test-device includes a slurry inflow system, a flocculant tank, a static mixer, a control pumping system, and a thickener system. The static mixer is connected to the slurry inflow system and the flocculant tank, to receive and mix flocculant solution and slurry and cause formation of floc. The control pumping system connects the flocculant tank and the slurry inflow system to the static mixer to control the control parameters responsible for pumping the slurry and flocculant solution in the continuous mode in the static mixer. The thickener system comprises a thickener tank to receive treated slurry and the floc from the static mixer, separately collect tailings and the floc from the thickening tank. The components of the portable test-device are removably connected to each other.