The melting point is one of the most fundamental and practically important properties of a compound. For this reason molecular simulation methods have been developed aiming towards accurate computation of melting points. Knowledge of the melting point before a compound has been synthesized could significantly accelerate the design of new materials. Generally, the molecular simulation methods developed so far for the computation of melting points are not fully predictive, since they require an experimental crystal structure as input. An interesting and challenging task is the prediction of the melting point of a compound from first principles- given just the molecular diagram. In this work, the concept of predicting the melting point of a given organic compound using as an input a computationally obtained crystal structure is investigated. To ensure reliable predictions, it is essential to develop an understanding of how the level of detail of the force fields in terms of crystal structure (CSP) prediction as well in melting point prediction affects the accuracy of the calculations. To explore these requirements the proposed approach in this work combines the application of a CSP multistage methodology developed by the Molecular Systems Engineering group at Imperial College and the freeze method which was recently developed in the group. Using the proposed approach, two different force fields are employed in this study. Initially, the freeze method is applied to the well known Lennard-Jones potential. Moving on to an organic compound, the case of benzene is investigated. A CSP search is performed and the computational structure is used for the freeze method. Proper choice of force field can affect the agreement with experimental data. For this reason two different force fields are employed in this part of the study, a standard CSP force field and a version of the OPLS force field.
You are here: Home / RECENT PROJECTS / CHEMICAL ENGINEERING PROJECT TOPICS AND MATERIALS / Ab-initio prediction of the melting point of organic solids
Recent post
- EFFECTIVE INTERVAL CONTROL MEASURES AS TOOLS FOR TRANPARENCY, PROBITY AND ACCOUNTABILITY IN THE MANAGEMENT OF PUBLIC RESOURCES: (A CASE STUDY OF IGBO ETITI LOCAL GOVERNMENT COUNCIL OF ENUGU STATE)
- AN EVALUATION OF THE IMPACT OF TRAINING AND DEVELOPMENT POLICY ON STAFF PRODUCTIVITY IN THE PUBLIC SERVICE [A CASE STUDY OF THE IMPACT OF TRAINING AND DEVELOPMENT POLICY ON STAFF PRODUCTIVITY IN OGUN STATE]
- IMPACT OF INTERNAL DISPLACEMENT DUE TO INSURGENCY ON WOMEN AND CHILDREN IN NIGERIA.
- PROBLEM AND PROSPECT OF LOCAL GOVERNMENT FINANCE/ACCOUNTING IN NIGERIA (A CASE STUDY OF NSUKKA LOCAL GOVERNMENT AREA)
- THE PROBLEMS FACING PERSONAL INCOME, THE ADMINISTRATION IN RURAL COMMUNITIES (A CASE STUDY OF UGWUAJI COMMUNITY IN ENUGU SOUTH LOCAL GOVERNMENT AREA OF ENUGU STATE)
- RETIREMENT POLICY AND PROBLEMS OF IMPLEMENTATION IN NIGERIA PUBLIC SECTOR
- DISTRIBUTION OF STRATEGIES AND CUSTOMER SATISFACTION IN MANUFACTURING FIRMS.
- IMPACT OF MARKETING STRATEGIES AND PERFORMANCE OF BANKS AND ITS EFFECTS ON NIGERIA ECONOMY
- THE EFFECTIVENESS OF INTERNET ADVERTISING ON CONSUMER BEHAVIOUR
- SOCIAL MEDIA ADVERTISING AND PATRONAGE OF SELECTED PRODUCTS
- THE IMPACT OF PRICING STRATEGY ON SALES PERFORMANCE
- THE IMPACT OF PUBLIC POLICY ON THE BANKING SYSTEM IN NIGERIA
- THE BULLWHIP EFFECT: ANALYSIS OF THE CAUSES AND REMEDIES
- THE APPLICABILITY OF I2I AS A SUPPLY CHAIN MANAGEMENT TOOL IN NIGERIA
- ROAD HAULAGE CONSTRAINTS IN THE TRANSPORTATION OF PETROLEUM PRODUCTS IN NORTHERN NIGERIA
- THE IMPACT OF MARITIME SECURITY ON OFFSHORE OILFIELD PROTECTION.
- AN EVALUATION OF MARITIME CRIME THREATENS NIGERIA’S PETROLEUM ACTIVITIES OFFSHORE
- AN EVALUATION OF ARMED SECURITY ESCORT DUTIES FOR MOBILE OFFSHORE PLATFORMS AND SHIPS.
- ENTERPRISE WORM: SIMULATION, DETECTION, AND OPTIMAL CONTAINMENT
- EVALUATING WEB REAL ESTATE VIA PIXEL EFFICIENCY ANALYSIS